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

C18H18N4S — CID 21214503

IUPAC[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea
SMILESCc1ccc(Cn2cc(/C=N/NC(N)=S)c3ccccc32)cc1
InChIInChI=1S/C18H18N4S/c1-13-6-8-14(9-7-13)11-22-12-15(10-20-21-18(19)23)16-4-2-3-5-17(16)22/h2-10,12H,11H2,1H3,(H3,19,21,23)/b20-10+
InChIKeyWFCQZUNMNCXSNN-KEBDBYFISA-N
MW322.44 g/mol
LogP3.17
Rot. Bonds4

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

[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea (PubChem CID 21214503) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is [(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea
PubChem CID21214503
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea
SMILESCc1ccc(Cn2cc(/C=N/NC(N)=S)c3ccccc32)cc1
InChIInChI=1S/C18H18N4S/c1-13-6-8-14(9-7-13)11-22-12-15(10-20-21-18(19)23)16-4-2-3-5-17(16)22/h2-10,12H,11H2,1H3,(H3,19,21,23)/b20-10+
InChIKeyWFCQZUNMNCXSNN-KEBDBYFISA-N
XLogP3.17
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.17
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

1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 86579605
3-methyl-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 126274795
2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 6243634
2-(4-chloroanilino)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126369473
[(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 6045592
[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea
CID 150950229
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143816
N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126365049
[(1-acetylindol-3-yl)methylideneamino]thiourea
CID 3429899
N-[(1-benzylindol-3-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 3641081
methyl N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 5420937
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzamide
CID 3999829

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea (CID 21214503) is [(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea is Cc1ccc(Cn2cc(/C=N/NC(N)=S)c3ccccc32)cc1.
What is the InChIKey of [(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea?
The InChIKey is WFCQZUNMNCXSNN-KEBDBYFISA-N. The full InChI is InChI=1S/C18H18N4S/c1-13-6-8-14(9-7-13)11-22-12-15(10-20-21-18(19)23)16-4-2-3-5-17(16)22/h2-10,12H,11H2,1H3,(H3,19,21,23)/b20-10+.
What are the key properties of [(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea?
[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea has a molecular weight of 322.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 21214503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).