1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione

C17H11ClN2O3S — CID 89402656

IUPAC1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione
SMILESCC(=S)c1cc2cc(Cl)ccc2o/c1=N\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11ClN2O3S/c1-10(24)15-9-11-8-12(18)2-7-16(11)23-17(15)19-13-3-5-14(6-4-13)20(21)22/h2-9H,1H3/b19-17-
InChIKeyQLCOCPAJGJEZSA-ZPHPHTNESA-N
MW358.81 g/mol
LogP4.96
Rot. Bonds3

About 1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione

1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione (PubChem CID 89402656) has the molecular formula C17H11ClN2O3S and a molecular weight of 358.81 g/mol. Its IUPAC name is 1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione.

Molecular Properties

Compound Name1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione
PubChem CID89402656
Molecular FormulaC17H11ClN2O3S
Molecular Weight358.81 g/mol
Exact Mass358.02
IUPAC Name1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione
SMILESCC(=S)c1cc2cc(Cl)ccc2o/c1=N\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11ClN2O3S/c1-10(24)15-9-11-8-12(18)2-7-16(11)23-17(15)19-13-3-5-14(6-4-13)20(21)22/h2-9H,1H3/b19-17-
InChIKeyQLCOCPAJGJEZSA-ZPHPHTNESA-N
XLogP4.96
TPSA68.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione with MolForge

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

Launch Full Analysis

Related Compounds

1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione
CID 89402679
2-(4-bromophenyl)imino-6-chlorochromene-3-carboxamide
CID 1212130
methyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate
CID 88899352
N-acetyl-2-(4-methoxyphenyl)imino-6-nitrochromene-3-carboxamide
CID 3635457
6-bromo-2-(4-chlorophenyl)iminochromene-3-carboxamide
CID 1212142
N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide
CID 4053248
6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
CID 1020866
(4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate
CID 9138825
5-chloro-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 18876031
1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide
CID 159944154
2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 4051011
N-acetyl-2-(3-nitrophenyl)iminochromene-3-carboxamide
CID 3551881

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione?
The IUPAC name of 1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione (CID 89402656) is 1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione.
What is the SMILES notation for 1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione?
The canonical SMILES for 1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione is CC(=S)c1cc2cc(Cl)ccc2o/c1=N\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione?
The InChIKey is QLCOCPAJGJEZSA-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H11ClN2O3S/c1-10(24)15-9-11-8-12(18)2-7-16(11)23-17(15)19-13-3-5-14(6-4-13)20(21)22/h2-9H,1H3/b19-17-.
What are the key properties of 1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione?
1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione has a molecular weight of 358.81 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione is sourced from PubChem (CID 89402656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).