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

C21H21ClN4S — CID 3526366

IUPAC1-(3-chloro-4-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
SMILESCc1ccc(Cn2cccc2C=NNC(=S)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C21H21ClN4S/c1-15-5-8-17(9-6-15)14-26-11-3-4-19(26)13-23-25-21(27)24-18-10-7-16(2)20(22)12-18/h3-13H,14H2,1-2H3,(H2,24,25,27)
InChIKeyROIUBFFVVPRGSN-UHFFFAOYSA-N
MW396.95 g/mol
LogP5.13
Rot. Bonds5

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

1-(3-chloro-4-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea (PubChem CID 3526366) has the molecular formula C21H21ClN4S and a molecular weight of 396.95 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
PubChem CID3526366
Molecular FormulaC21H21ClN4S
Molecular Weight396.95 g/mol
Exact Mass396.12
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
SMILESCc1ccc(Cn2cccc2C=NNC(=S)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C21H21ClN4S/c1-15-5-8-17(9-6-15)14-26-11-3-4-19(26)13-23-25-21(27)24-18-10-7-16(2)20(22)12-18/h3-13H,14H2,1-2H3,(H2,24,25,27)
InChIKeyROIUBFFVVPRGSN-UHFFFAOYSA-N
XLogP5.13
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.95
LogP ≤ 55.13
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-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 6257411
1-(2,5-dimethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 3635245
1-(4-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 4092596
1-(3-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 5204557
1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 46372073
1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 46372139
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-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 4073720
1-[(E)-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 46372155
1-(2,3-dimethylphenyl)-3-[(E)-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 46372186
1-[(Z)-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea
CID 6003460

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea (CID 3526366) is 1-(3-chloro-4-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea is Cc1ccc(Cn2cccc2C=NNC(=S)Nc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The InChIKey is ROIUBFFVVPRGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4S/c1-15-5-8-17(9-6-15)14-26-11-3-4-19(26)13-23-25-21(27)24-18-10-7-16(2)20(22)12-18/h3-13H,14H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
1-(3-chloro-4-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea has a molecular weight of 396.95 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 3526366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).