1-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea

C16H18ClFN4S — CID 4002473

IUPAC1-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(C)n(-c2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C16H18ClFN4S/c1-4-19-16(23)21-20-9-12-7-10(2)22(11(12)3)13-5-6-15(18)14(17)8-13/h5-9H,4H2,1-3H3,(H2,19,21,23)
InChIKeyGWOGPWJPRVJEPR-UHFFFAOYSA-N
MW352.87 g/mol
LogP3.70
Rot. Bonds4

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

1-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea (PubChem CID 4002473) has the molecular formula C16H18ClFN4S and a molecular weight of 352.87 g/mol. Its IUPAC name is 1-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
PubChem CID4002473
Molecular FormulaC16H18ClFN4S
Molecular Weight352.87 g/mol
Exact Mass352.09
IUPAC Name1-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(C)n(-c2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C16H18ClFN4S/c1-4-19-16(23)21-20-9-12-7-10(2)22(11(12)3)13-5-6-15(18)14(17)8-13/h5-9H,4H2,1-3H3,(H2,19,21,23)
InChIKeyGWOGPWJPRVJEPR-UHFFFAOYSA-N
XLogP3.70
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 53.70
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'}

Analyze 1-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea (CID 4002473) is 1-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1cc(C)n(-c2ccc(F)c(Cl)c2)c1C.
What is the InChIKey of 1-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea?
The InChIKey is GWOGPWJPRVJEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4S/c1-4-19-16(23)21-20-9-12-7-10(2)22(11(12)3)13-5-6-15(18)14(17)8-13/h5-9H,4H2,1-3H3,(H2,19,21,23).
What are the key properties of 1-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea?
1-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea has a molecular weight of 352.87 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 4002473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).