3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide

C16H14ClNS2 — CID 154210328

IUPAC3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide
SMILESCc1ccc(NC(=S)C=CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClNS2/c1-12-2-6-14(7-3-12)18-16(19)10-11-20-15-8-4-13(17)5-9-15/h2-11H,1H3,(H,18,19)
InChIKeyJNFRWHFTUPDEAS-UHFFFAOYSA-N
MW319.88 g/mol
LogP5.69
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide

3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide (PubChem CID 154210328) has the molecular formula C16H14ClNS2 and a molecular weight of 319.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide
PubChem CID154210328
Molecular FormulaC16H14ClNS2
Molecular Weight319.88 g/mol
Exact Mass319.03
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide
SMILESCc1ccc(NC(=S)C=CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClNS2/c1-12-2-6-14(7-3-12)18-16(19)10-11-20-15-8-4-13(17)5-9-15/h2-11H,1H3,(H,18,19)
InChIKeyJNFRWHFTUPDEAS-UHFFFAOYSA-N
XLogP5.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.88
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 5378306
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 625657
O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate
CID 901822
1-(4-chlorophenyl)-3-[(4-methylphenyl)carbamothioylamino]urea
CID 832889
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
3-anilino-N-(4-methylphenyl)but-2-enethioamide
CID 71350568
(E)-3-(4-methylanilino)-N-phenylbut-2-enethioamide
CID 171977784
(E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine
CID 87603435
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea
CID 8668782
1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea
CID 6413141
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea
CID 100696249

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide (CID 154210328) is 3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide is Cc1ccc(NC(=S)C=CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide?
The InChIKey is JNFRWHFTUPDEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNS2/c1-12-2-6-14(7-3-12)18-16(19)10-11-20-15-8-4-13(17)5-9-15/h2-11H,1H3,(H,18,19).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide?
3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide has a molecular weight of 319.88 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide is sourced from PubChem (CID 154210328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).