[amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate

C44H34N4S — CID 155470658

IUPAC[amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate
SMILES[H]/N=C(/SC(N)C1=CC(c2ccccc2)N=C(c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)N1)c1ccccc1
InChIInChI=1S/C44H34N4S/c45-42(32-18-8-3-9-19-32)49-43(46)39-28-38(29-14-4-1-5-15-29)47-44(48-39)33-26-24-31(25-27-33)41-36-22-12-10-20-34(36)40(30-16-6-2-7-17-30)35-21-11-13-23-37(35)41/h1-28,38,43,45H,46H2,(H,47,48)/b45-42+
InChIKeyUWJZDDVNSXJACK-NYHNVNJYSA-N
MW650.85 g/mol
LogP10.35
Rot. Bonds7

About [amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate

[amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate (PubChem CID 155470658) has the molecular formula C44H34N4S and a molecular weight of 650.85 g/mol. Its IUPAC name is [amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate.

Molecular Properties

Compound Name[amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate
PubChem CID155470658
Molecular FormulaC44H34N4S
Molecular Weight650.85 g/mol
Exact Mass650.25
IUPAC Name[amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate
SMILES[H]/N=C(/SC(N)C1=CC(c2ccccc2)N=C(c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)N1)c1ccccc1
InChIInChI=1S/C44H34N4S/c45-42(32-18-8-3-9-19-32)49-43(46)39-28-38(29-14-4-1-5-15-29)47-44(48-39)33-26-24-31(25-27-33)41-36-22-12-10-20-34(36)40(30-16-6-2-7-17-30)35-21-11-13-23-37(35)41/h1-28,38,43,45H,46H2,(H,47,48)/b45-42+
InChIKeyUWJZDDVNSXJACK-NYHNVNJYSA-N
XLogP10.35
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 510.35
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2,4-diphenyl-1,4-dihydropyrimidine
CID 123546607
6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine
CID 134559695
[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
2,4-diphenyl-6-[2-phenyl-4-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]-1,3,5-triazine
CID 163727041
2-[2-[4-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 135247214
[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
1,3-dimethyl-5-[3-[2-phenyl-4-(10-phenylanthracen-9-yl)-1,4-dihydropyrimidin-6-yl]phenyl]benzimidazol-2-one
CID 167485476
6-[4-(9,9-difluorofluoren-2-yl)naphthalen-1-yl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 135247245
9-[4-[3-[4-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]phenyl]carbazole
CID 123211425
(Z)-1-[4-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-4-phenylbut-2-ene-1,4-diimine
CID 129099823
9-[4-[4-(4-carbazol-9-ylphenyl)-2-(4-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]carbazole
CID 168812688
(Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine
CID 139314716

Frequently Asked Questions

What is the IUPAC name of [amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate?
The IUPAC name of [amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate (CID 155470658) is [amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate.
What is the SMILES notation for [amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate?
The canonical SMILES for [amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate is [H]/N=C(/SC(N)C1=CC(c2ccccc2)N=C(c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)N1)c1ccccc1.
What is the InChIKey of [amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate?
The InChIKey is UWJZDDVNSXJACK-NYHNVNJYSA-N. The full InChI is InChI=1S/C44H34N4S/c45-42(32-18-8-3-9-19-32)49-43(46)39-28-38(29-14-4-1-5-15-29)47-44(48-39)33-26-24-31(25-27-33)41-36-22-12-10-20-34(36)40(30-16-6-2-7-17-30)35-21-11-13-23-37(35)41/h1-28,38,43,45H,46H2,(H,47,48)/b45-42+.
What are the key properties of [amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate?
[amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate has a molecular weight of 650.85 g/mol, XLogP of 10.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate is sourced from PubChem (CID 155470658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).