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

C21H22N4OS — CID 46372073

IUPAC1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
SMILESCOc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccc(C)cc2)c1
InChIInChI=1S/C21H22N4OS/c1-16-8-10-17(11-9-16)15-25-12-4-6-19(25)14-22-24-21(27)23-18-5-3-7-20(13-18)26-2/h3-14H,15H2,1-2H3,(H2,23,24,27)/b22-14+
InChIKeySMORRQPDZRXCGT-HYARGMPZSA-N
MW378.50 g/mol
LogP4.17
Rot. Bonds6

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

1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea (PubChem CID 46372073) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
PubChem CID46372073
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
SMILESCOc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccc(C)cc2)c1
InChIInChI=1S/C21H22N4OS/c1-16-8-10-17(11-9-16)15-25-12-4-6-19(25)14-22-24-21(27)23-18-5-3-7-20(13-18)26-2/h3-14H,15H2,1-2H3,(H2,23,24,27)/b22-14+
InChIKeySMORRQPDZRXCGT-HYARGMPZSA-N
XLogP4.17
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(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-(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-(2,4-dimethylphenyl)-3-[(Z)-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 6003429
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557
1-[(Z)-(3-chlorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7965995
1-(2,3-dimethylphenyl)-3-[(E)-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 46372186
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966012
1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea
CID 46372066
1-(3-methoxyphenyl)-3-[(1-methylpyrrol-2-yl)methylideneamino]urea
CID 3088717

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea (CID 46372073) is 1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea is COc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccc(C)cc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The InChIKey is SMORRQPDZRXCGT-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-16-8-10-17(11-9-16)15-25-12-4-6-19(25)14-22-24-21(27)23-18-5-3-7-20(13-18)26-2/h3-14H,15H2,1-2H3,(H2,23,24,27)/b22-14+.
What are the key properties of 1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea has a molecular weight of 378.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[(E)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 46372073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).