1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea

C17H16N4S — CID 136661043

IUPAC1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea
SMILESS=C(NCc1ccccc1)N/N=C\c1c[nH]c2ccccc12
InChIInChI=1S/C17H16N4S/c22-17(19-10-13-6-2-1-3-7-13)21-20-12-14-11-18-16-9-5-4-8-15(14)16/h1-9,11-12,18H,10H2,(H2,19,21,22)/b20-12-
InChIKeyMHDGBZYCDLGKBG-NDENLUEZSA-N
MW308.41 g/mol
LogP3.17
Rot. Bonds4

About 1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea

1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea (PubChem CID 136661043) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea
PubChem CID136661043
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC Name1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea
SMILESS=C(NCc1ccccc1)N/N=C\c1c[nH]c2ccccc12
InChIInChI=1S/C17H16N4S/c22-17(19-10-13-6-2-1-3-7-13)21-20-12-14-11-18-16-9-5-4-8-15(14)16/h1-9,11-12,18H,10H2,(H2,19,21,22)/b20-12-
InChIKeyMHDGBZYCDLGKBG-NDENLUEZSA-N
XLogP3.17
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-1H-indol-3-ylmethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 135784743
N-benzyl-N'-(1H-indol-3-ylmethylideneamino)butanediamide
CID 3422533
N'-[(E)-1H-indol-3-ylmethylideneamino]-N-(2-phenylethyl)oxamide
CID 135814036
1-(1H-indol-3-ylmethylideneamino)-3-(4-methylphenyl)thiourea
CID 910437
1-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea
CID 135886399
1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135726700
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136861417
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
N-[(E)-1H-indol-3-ylmethylideneamino]-2-(4-methylphenyl)acetamide
CID 172980542
3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid
CID 3250779
1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea
CID 3445356

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea (CID 136661043) is 1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea is S=C(NCc1ccccc1)N/N=C\c1c[nH]c2ccccc12.
What is the InChIKey of 1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea?
The InChIKey is MHDGBZYCDLGKBG-NDENLUEZSA-N. The full InChI is InChI=1S/C17H16N4S/c22-17(19-10-13-6-2-1-3-7-13)21-20-12-14-11-18-16-9-5-4-8-15(14)16/h1-9,11-12,18H,10H2,(H2,19,21,22)/b20-12-.
What are the key properties of 1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea?
1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea has a molecular weight of 308.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea is sourced from PubChem (CID 136661043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).