[(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea

C17H15ClN4S — CID 15743041

IUPAC[(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea
SMILESCn1c(-c2ccc(Cl)cc2)c(/C=N/NC(N)=S)c2ccccc21
InChIInChI=1S/C17H15ClN4S/c1-22-15-5-3-2-4-13(15)14(10-20-21-17(19)23)16(22)11-6-8-12(18)9-7-11/h2-10H,1H3,(H3,19,21,23)/b20-10+
InChIKeyJZNMQSOYUYQQEV-KEBDBYFISA-N
MW342.86 g/mol
LogP3.67
Rot. Bonds3

About [(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea

[(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea (PubChem CID 15743041) has the molecular formula C17H15ClN4S and a molecular weight of 342.86 g/mol. Its IUPAC name is [(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea
PubChem CID15743041
Molecular FormulaC17H15ClN4S
Molecular Weight342.86 g/mol
Exact Mass342.07
IUPAC Name[(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea
SMILESCn1c(-c2ccc(Cl)cc2)c(/C=N/NC(N)=S)c2ccccc21
InChIInChI=1S/C17H15ClN4S/c1-22-15-5-3-2-4-13(15)14(10-20-21-17(19)23)16(22)11-6-8-12(18)9-7-11/h2-10H,1H3,(H3,19,21,23)/b20-10+
InChIKeyJZNMQSOYUYQQEV-KEBDBYFISA-N
XLogP3.67
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.86
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[(Z)-(1-methyl-2-phenylindol-3-yl)methylideneamino]cyclopropanecarboxamide
CID 8892980
2-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]guanidine
CID 22314271
[[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea
CID 3331020
[(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea
CID 3642739
4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide
CID 21379721
[[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea
CID 3331021
[(Z)-(10-methylanthracen-9-yl)methylideneamino]thiourea
CID 126008593
3-chloro-4-methyl-N-[(Z)-(1-methyl-2-phenylindol-3-yl)methylideneamino]aniline
CID 6108853
2-(4-chlorophenyl)-N-[(1,2-dimethylindol-3-yl)methylideneamino]acetamide
CID 955693
2-(4-chlorophenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]acetamide
CID 5425745
7-chloro-N-[(1-methyl-2-phenylindol-3-yl)methylideneamino]quinolin-4-amine
CID 5027998
N-[(1-methyl-2-phenylindol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 3909937

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea (CID 15743041) is [(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea is Cn1c(-c2ccc(Cl)cc2)c(/C=N/NC(N)=S)c2ccccc21.
What is the InChIKey of [(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea?
The InChIKey is JZNMQSOYUYQQEV-KEBDBYFISA-N. The full InChI is InChI=1S/C17H15ClN4S/c1-22-15-5-3-2-4-13(15)14(10-20-21-17(19)23)16(22)11-6-8-12(18)9-7-11/h2-10H,1H3,(H3,19,21,23)/b20-10+.
What are the key properties of [(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea?
[(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea has a molecular weight of 342.86 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 15743041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).