[[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea

C18H15ClN4OS — CID 3331020

IUPAC[[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea
SMILESCc1ccc(C(=O)n2c(Cl)c(C=NNC(N)=S)c3ccccc32)cc1
InChIInChI=1S/C18H15ClN4OS/c1-11-6-8-12(9-7-11)17(24)23-15-5-3-2-4-13(15)14(16(23)19)10-21-22-18(20)25/h2-10H,1H3,(H3,20,22,25)
InChIKeyPAXHPZOKQWNZAR-UHFFFAOYSA-N
MW370.87 g/mol
LogP3.46
Rot. Bonds3

About [[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea

[[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea (PubChem CID 3331020) has the molecular formula C18H15ClN4OS and a molecular weight of 370.87 g/mol. Its IUPAC name is [[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea
PubChem CID3331020
Molecular FormulaC18H15ClN4OS
Molecular Weight370.87 g/mol
Exact Mass370.07
IUPAC Name[[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea
SMILESCc1ccc(C(=O)n2c(Cl)c(C=NNC(N)=S)c3ccccc32)cc1
InChIInChI=1S/C18H15ClN4OS/c1-11-6-8-12(9-7-11)17(24)23-15-5-3-2-4-13(15)14(16(23)19)10-21-22-18(20)25/h2-10H,1H3,(H3,20,22,25)
InChIKeyPAXHPZOKQWNZAR-UHFFFAOYSA-N
XLogP3.46
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea
CID 3331021
[(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea
CID 15743041
[(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea
CID 3642739
[(Z)-(10-methylanthracen-9-yl)methylideneamino]thiourea
CID 126008593
[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 21214503
[(1-acetylindol-3-yl)methylideneamino]thiourea
CID 3429899
[1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 3335321
4-[2-hydroxy-3-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]indol-1-yl]benzoic acid
CID 135796826
4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide
CID 21379721
(anthracen-9-ylmethylideneamino)thiourea
CID 668113
[(10-chloroanthracen-9-yl)methylideneamino]urea
CID 3282620
[[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea
CID 168535888

Frequently Asked Questions

What is the IUPAC name of [[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea?
The IUPAC name of [[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea (CID 3331020) is [[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea?
The canonical SMILES for [[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea is Cc1ccc(C(=O)n2c(Cl)c(C=NNC(N)=S)c3ccccc32)cc1.
What is the InChIKey of [[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea?
The InChIKey is PAXHPZOKQWNZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS/c1-11-6-8-12(9-7-11)17(24)23-15-5-3-2-4-13(15)14(16(23)19)10-21-22-18(20)25/h2-10H,1H3,(H3,20,22,25).
What are the key properties of [[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea?
[[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea has a molecular weight of 370.87 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 3331020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).