1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea

C26H26N4OS — CID 3946085

IUPAC1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea
SMILESCc1ccc(NC(=S)NN=Cc2cn(CCCOc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C26H26N4OS/c1-20-12-14-22(15-13-20)28-26(32)29-27-18-21-19-30(25-11-6-5-10-24(21)25)16-7-17-31-23-8-3-2-4-9-23/h2-6,8-15,18-19H,7,16-17H2,1H3,(H2,28,29,32)
InChIKeyPGQYILAPUPAZOQ-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.74
Rot. Bonds8

About 1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea

1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea (PubChem CID 3946085) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea
PubChem CID3946085
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea
SMILESCc1ccc(NC(=S)NN=Cc2cn(CCCOc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C26H26N4OS/c1-20-12-14-22(15-13-20)28-26(32)29-27-18-21-19-30(25-11-6-5-10-24(21)25)16-7-17-31-23-8-3-2-4-9-23/h2-6,8-15,18-19H,7,16-17H2,1H3,(H2,28,29,32)
InChIKeyPGQYILAPUPAZOQ-UHFFFAOYSA-N
XLogP5.74
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_I(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 5019374
N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 25251365
[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 4218719
N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide
CID 3143612
2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
CID 3309799
1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 3907140
1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 156580101
ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate
CID 6883719
[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 21214503
2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 3582277
N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 6865589
methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate
CID 6883749

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea (CID 3946085) is 1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea is Cc1ccc(NC(=S)NN=Cc2cn(CCCOc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea?
The InChIKey is PGQYILAPUPAZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-20-12-14-22(15-13-20)28-26(32)29-27-18-21-19-30(25-11-6-5-10-24(21)25)16-7-17-31-23-8-3-2-4-9-23/h2-6,8-15,18-19H,7,16-17H2,1H3,(H2,28,29,32).
What are the key properties of 1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea?
1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea has a molecular weight of 442.59 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 3946085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).