4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile

C16H13ClN2S — CID 60990456

IUPAC4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile
SMILESN#CC1(Nc2ccccc2Cl)CCSc2ccccc21
InChIInChI=1S/C16H13ClN2S/c17-13-6-2-3-7-14(13)19-16(11-18)9-10-20-15-8-4-1-5-12(15)16/h1-8,19H,9-10H2
InChIKeyWCQQXWRAKSUOJZ-UHFFFAOYSA-N
MW300.81 g/mol
LogP4.67
Rot. Bonds2

About 4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile

4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile (PubChem CID 60990456) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile.

Molecular Properties

Compound Name4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile
PubChem CID60990456
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile
SMILESN#CC1(Nc2ccccc2Cl)CCSc2ccccc21
InChIInChI=1S/C16H13ClN2S/c17-13-6-2-3-7-14(13)19-16(11-18)9-10-20-15-8-4-1-5-12(15)16/h1-8,19H,9-10H2
InChIKeyWCQQXWRAKSUOJZ-UHFFFAOYSA-N
XLogP4.67
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43150475
N-(2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43763094
N-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43774015
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-6-fluorobenzonitrile
CID 43778320
4-(4-Fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile
CID 60986745
4-(3-Fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile
CID 60990319
4-(2-Fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile
CID 61006262
5-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorobenzonitrile
CID 62315744
4-(3-Fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile
CID 79041397
4-chloro-3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]benzonitrile
CID 80404562
4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-fluorobenzonitrile
CID 81651039
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile
CID 82682803

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile?
The IUPAC name of 4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile (CID 60990456) is 4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile.
What is the SMILES notation for 4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile?
The canonical SMILES for 4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile is N#CC1(Nc2ccccc2Cl)CCSc2ccccc21.
What is the InChIKey of 4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile?
The InChIKey is WCQQXWRAKSUOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c17-13-6-2-3-7-14(13)19-16(11-18)9-10-20-15-8-4-1-5-12(15)16/h1-8,19H,9-10H2.
What are the key properties of 4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile?
4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile has a molecular weight of 300.81 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile is sourced from PubChem (CID 60990456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).