1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea

C16H19ClN4S — CID 6904296

IUPAC1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C16H19ClN4S/c1-4-18-16(22)20-19-10-13-9-11(2)21(12(13)3)15-7-5-14(17)6-8-15/h5-10H,4H2,1-3H3,(H2,18,20,22)/b19-10+
InChIKeyZLCZLOPVTKAENK-VXLYETTFSA-N
MW334.88 g/mol
LogP3.57
Rot. Bonds4

About 1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea

1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea (PubChem CID 6904296) has the molecular formula C16H19ClN4S and a molecular weight of 334.88 g/mol. Its IUPAC name is 1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
PubChem CID6904296
Molecular FormulaC16H19ClN4S
Molecular Weight334.88 g/mol
Exact Mass334.10
IUPAC Name1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C16H19ClN4S/c1-4-18-16(22)20-19-10-13-9-11(2)21(12(13)3)15-7-5-14(17)6-8-15/h5-10H,4H2,1-3H3,(H2,18,20,22)/b19-10+
InChIKeyZLCZLOPVTKAENK-VXLYETTFSA-N
XLogP3.57
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.88
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 6872805
[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 5346075
[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
CID 5346381
(2E)-2-{[1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinecarbothioamide
CID 5347179
1-(3,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde N-methylthiosemicarbazone
CID 6871509
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea
CID 6902783
5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde N-methylthiosemicarbazone
CID 9564687
1-[(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
CID 54757138
[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
CID 5347423
5-(4-chlorophenyl)-4-{[(1-methyl-1H-pyrrol-2-yl)methylene]amino}-4H-1,2,4-triazole-3-thiol
CID 5350804
Hydrazinecarbothioamide, N-(4-chlorophenyl)-2-((1-methyl-1H-pyrrol-2-yl)methylene)-
CID 9589535
Hydrazinecarbothioamide, N-(4-chlorophenyl)-2-(1H-pyrrol-2-ylmethylene)-
CID 135770468

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea (CID 6904296) is 1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea?
The InChIKey is ZLCZLOPVTKAENK-VXLYETTFSA-N. The full InChI is InChI=1S/C16H19ClN4S/c1-4-18-16(22)20-19-10-13-9-11(2)21(12(13)3)15-7-5-14(17)6-8-15/h5-10H,4H2,1-3H3,(H2,18,20,22)/b19-10+.
What are the key properties of 1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea?
1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea has a molecular weight of 334.88 g/mol, XLogP of 3.57, 4 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)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 6904296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).