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

C20H19ClN4S — CID 46372066

IUPAC1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N/N=C/c1cccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN4S/c1-15-5-2-3-7-19(15)23-20(26)24-22-13-18-6-4-12-25(18)14-16-8-10-17(21)11-9-16/h2-13H,14H2,1H3,(H2,23,24,26)/b22-13+
InChIKeyUPVFCARXSIXCOJ-LPYMAVHISA-N
MW382.92 g/mol
LogP4.82
Rot. Bonds5

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

1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea (PubChem CID 46372066) has the molecular formula C20H19ClN4S and a molecular weight of 382.92 g/mol. Its IUPAC name is 1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea
PubChem CID46372066
Molecular FormulaC20H19ClN4S
Molecular Weight382.92 g/mol
Exact Mass382.10
IUPAC Name1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N/N=C/c1cccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN4S/c1-15-5-2-3-7-19(15)23-20(26)24-22-13-18-6-4-12-25(18)14-16-8-10-17(21)11-9-16/h2-13H,14H2,1H3,(H2,23,24,26)/b22-13+
InChIKeyUPVFCARXSIXCOJ-LPYMAVHISA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea (CID 46372066) is 1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)N/N=C/c1cccn1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea?
The InChIKey is UPVFCARXSIXCOJ-LPYMAVHISA-N. The full InChI is InChI=1S/C20H19ClN4S/c1-15-5-2-3-7-19(15)23-20(26)24-22-13-18-6-4-12-25(18)14-16-8-10-17(21)11-9-16/h2-13H,14H2,1H3,(H2,23,24,26)/b22-13+.
What are the key properties of 1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea?
1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)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-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 46372066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).