1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea

C20H19ClN4S — CID 6257411

IUPAC1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
SMILESCc1ccc(Cn2cccc2/C=N\NC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H19ClN4S/c1-15-7-9-16(10-8-15)14-25-11-3-6-19(25)13-22-24-20(26)23-18-5-2-4-17(21)12-18/h2-13H,14H2,1H3,(H2,23,24,26)/b22-13-
InChIKeyCKJGYFMJLCCNDJ-XKZIYDEJSA-N
MW382.92 g/mol
LogP4.82
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea

1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea (PubChem CID 6257411) has the molecular formula C20H19ClN4S and a molecular weight of 382.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
PubChem CID6257411
Molecular FormulaC20H19ClN4S
Molecular Weight382.92 g/mol
Exact Mass382.10
IUPAC Name1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
SMILESCc1ccc(Cn2cccc2/C=N\NC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H19ClN4S/c1-15-7-9-16(10-8-15)14-25-11-3-6-19(25)13-22-24-20(26)23-18-5-2-4-17(21)12-18/h2-13H,14H2,1H3,(H2,23,24,26)/b22-13-
InChIKeyCKJGYFMJLCCNDJ-XKZIYDEJSA-N
XLogP4.82
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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-(3-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 5204557
1-(3-chloro-4-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 3526366
1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 46372073
1-(4-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 4092596
1-(2,5-dimethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 3635245
1-[(E)-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 46372155
1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea
CID 75087498
1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea
CID 46372066
1-(2,4-dimethylphenyl)-3-[(Z)-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 6003429
1-(2,3-dimethylphenyl)-3-[(E)-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 46372186
1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 46372139
1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
CID 3813844

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea (CID 6257411) is 1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea is Cc1ccc(Cn2cccc2/C=N\NC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The InChIKey is CKJGYFMJLCCNDJ-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H19ClN4S/c1-15-7-9-16(10-8-15)14-25-11-3-6-19(25)13-22-24-20(26)23-18-5-2-4-17(21)12-18/h2-13H,14H2,1H3,(H2,23,24,26)/b22-13-.
What are the key properties of 1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea has a molecular weight of 382.92 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 6257411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).