[amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate

C48H46N4S — CID 155470452

IUPAC[amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate
SMILES[H]/N=C(/SC(N)c1ccccc1C1=CC(c2cccc(C3=C4C=CCCC4C(c4ccccc4)C=C3)c2)N=C(C2=CCCC=C2)N1)c1cc(C)cc(C)c1
InChIInChI=1S/C48H46N4S/c1-31-26-32(2)28-37(27-31)46(49)53-47(50)43-23-12-11-22-42(43)45-30-44(51-48(52-45)34-16-7-4-8-17-34)36-19-13-18-35(29-36)39-25-24-38(33-14-5-3-6-15-33)40-20-9-10-21-41(39)40/h3,5-7,10-19,21-30,38,40,44,47,49H,4,8-9,20,50H2,1-2H3,(H,51,52)/b49-46+
InChIKeyZWPRDUWHBMFNOC-IDXZSWHRSA-N
MW710.99 g/mol
LogP11.45
Rot. Bonds8

About [amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate

[amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate (PubChem CID 155470452) has the molecular formula C48H46N4S and a molecular weight of 710.99 g/mol. Its IUPAC name is [amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate.

Molecular Properties

Compound Name[amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate
PubChem CID155470452
Molecular FormulaC48H46N4S
Molecular Weight710.99 g/mol
Exact Mass710.34
IUPAC Name[amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate
SMILES[H]/N=C(/SC(N)c1ccccc1C1=CC(c2cccc(C3=C4C=CCCC4C(c4ccccc4)C=C3)c2)N=C(C2=CCCC=C2)N1)c1cc(C)cc(C)c1
InChIInChI=1S/C48H46N4S/c1-31-26-32(2)28-37(27-31)46(49)53-47(50)43-23-12-11-22-42(43)45-30-44(51-48(52-45)34-16-7-4-8-17-34)36-19-13-18-35(29-36)39-25-24-38(33-14-5-3-6-15-33)40-20-9-10-21-41(39)40/h3,5-7,10-19,21-30,38,40,44,47,49H,4,8-9,20,50H2,1-2H3,(H,51,52)/b49-46+
InChIKeyZWPRDUWHBMFNOC-IDXZSWHRSA-N
XLogP11.45
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.99
LogP ≤ 511.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate with MolForge

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Related Compounds

[amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate
CID 155470733
4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline
CID 156555998
[amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate
CID 155470658
2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-2-yl-6-(4-dibenzofuran-1-yl-4,4a,5,6-tetrahydronaphthalen-1-yl)-1,3,5-triazine
CID 170145737
2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 130184267
5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine
CID 139525796
2-cyclohexa-1,5-dien-1-yl-5-methylidene-4-phenyl-6-[6-[6-[2-[2-phenyl-4-(4-phenylcyclohexa-1,3-dien-1-yl)-1,4-dihydropyrimidin-6-yl]phenyl]-1,2-dihydropyridin-5-yl]cyclohexa-1,5-dien-1-yl]-4,6-dihydro-1H-pyrimidine
CID 175622031
2,4-diphenyl-6-[2-phenyl-4-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]-1,3,5-triazine
CID 163727041
9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 145303177
1-cyclohexa-1,5-dien-1-yl-2-methyl-3-phenylbenzene
CID 144787270
2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 163523181
2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine
CID 145110825

Frequently Asked Questions

What is the IUPAC name of [amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate?
The IUPAC name of [amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate (CID 155470452) is [amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate.
What is the SMILES notation for [amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate?
The canonical SMILES for [amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate is [H]/N=C(/SC(N)c1ccccc1C1=CC(c2cccc(C3=C4C=CCCC4C(c4ccccc4)C=C3)c2)N=C(C2=CCCC=C2)N1)c1cc(C)cc(C)c1.
What is the InChIKey of [amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate?
The InChIKey is ZWPRDUWHBMFNOC-IDXZSWHRSA-N. The full InChI is InChI=1S/C48H46N4S/c1-31-26-32(2)28-37(27-31)46(49)53-47(50)43-23-12-11-22-42(43)45-30-44(51-48(52-45)34-16-7-4-8-17-34)36-19-13-18-35(29-36)39-25-24-38(33-14-5-3-6-15-33)40-20-9-10-21-41(39)40/h3,5-7,10-19,21-30,38,40,44,47,49H,4,8-9,20,50H2,1-2H3,(H,51,52)/b49-46+.
What are the key properties of [amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate?
[amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate has a molecular weight of 710.99 g/mol, XLogP of 11.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate is sourced from PubChem (CID 155470452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).