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

C22H24N4S — CID 5204557

IUPAC1-(3-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
SMILESCCc1cccc(NC(=S)NN=Cc2cccn2Cc2ccc(C)cc2)c1
InChIInChI=1S/C22H24N4S/c1-3-18-6-4-7-20(14-18)24-22(27)25-23-15-21-8-5-13-26(21)16-19-11-9-17(2)10-12-19/h4-15H,3,16H2,1-2H3,(H2,24,25,27)
InChIKeyHXYOYDCOTYRCTQ-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.73
Rot. Bonds6

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

1-(3-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea (PubChem CID 5204557) has the molecular formula C22H24N4S and a molecular weight of 376.53 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
PubChem CID5204557
Molecular FormulaC22H24N4S
Molecular Weight376.53 g/mol
Exact Mass376.17
IUPAC Name1-(3-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
SMILESCCc1cccc(NC(=S)NN=Cc2cccn2Cc2ccc(C)cc2)c1
InChIInChI=1S/C22H24N4S/c1-3-18-6-4-7-20(14-18)24-22(27)25-23-15-21-8-5-13-26(21)16-19-11-9-17(2)10-12-19/h4-15H,3,16H2,1-2H3,(H2,24,25,27)
InChIKeyHXYOYDCOTYRCTQ-UHFFFAOYSA-N
XLogP4.73
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.73
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-(4-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 4092596
1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 6257411
1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 46372073
1-(3-chloro-4-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 3526366
1-(2,5-dimethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 3635245
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-[(3-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 46372155
1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea
CID 46372066
1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 46372139
1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,6-diethylphenyl)thiourea
CID 4073721
1-(2,6-dimethylphenyl)-3-[(E)-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 46372204

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The IUPAC name of 1-(3-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea (CID 5204557) is 1-(3-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(3-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(3-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea is CCc1cccc(NC(=S)NN=Cc2cccn2Cc2ccc(C)cc2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The InChIKey is HXYOYDCOTYRCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4S/c1-3-18-6-4-7-20(14-18)24-22(27)25-23-15-21-8-5-13-26(21)16-19-11-9-17(2)10-12-19/h4-15H,3,16H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-(3-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
1-(3-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea has a molecular weight of 376.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 5204557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).