1-[(2-chlorophenyl)methyl]-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea

C17H15ClN4S — CID 135886402

IUPAC1-[(2-chlorophenyl)methyl]-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea
SMILESS=C(NCc1ccccc1Cl)N/N=C\c1c[nH]c2ccccc12
InChIInChI=1S/C17H15ClN4S/c18-15-7-3-1-5-12(15)9-20-17(23)22-21-11-13-10-19-16-8-4-2-6-14(13)16/h1-8,10-11,19H,9H2,(H2,20,22,23)/b21-11-
InChIKeyJZZQTPWBJUNKMF-NHDPSOOVSA-N
MW342.86 g/mol
LogP3.82
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea

1-[(2-chlorophenyl)methyl]-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea (PubChem CID 135886402) has the molecular formula C17H15ClN4S and a molecular weight of 342.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea
PubChem CID135886402
Molecular FormulaC17H15ClN4S
Molecular Weight342.86 g/mol
Exact Mass342.07
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea
SMILESS=C(NCc1ccccc1Cl)N/N=C\c1c[nH]c2ccccc12
InChIInChI=1S/C17H15ClN4S/c18-15-7-3-1-5-12(15)9-20-17(23)22-21-11-13-10-19-16-8-4-2-6-14(13)16/h1-8,10-11,19H,9H2,(H2,20,22,23)/b21-11-
InChIKeyJZZQTPWBJUNKMF-NHDPSOOVSA-N
XLogP3.82
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.86
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea (CID 135886402) is 1-[(2-chlorophenyl)methyl]-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea is S=C(NCc1ccccc1Cl)N/N=C\c1c[nH]c2ccccc12.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea?
The InChIKey is JZZQTPWBJUNKMF-NHDPSOOVSA-N. The full InChI is InChI=1S/C17H15ClN4S/c18-15-7-3-1-5-12(15)9-20-17(23)22-21-11-13-10-19-16-8-4-2-6-14(13)16/h1-8,10-11,19H,9H2,(H2,20,22,23)/b21-11-.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea?
1-[(2-chlorophenyl)methyl]-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea has a molecular weight of 342.86 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea is sourced from PubChem (CID 135886402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).