2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate

C20H22ClNS2 — CID 140521509

IUPAC2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCc1ccc(/N=C(/C=CSc2ccccc2Cl)SCC(C)C)cc1
InChIInChI=1S/C20H22ClNS2/c1-15(2)14-24-20(22-17-10-8-16(3)9-11-17)12-13-23-19-7-5-4-6-18(19)21/h4-13,15H,14H2,1-3H3/b13-12?,22-20-
InChIKeyJZBQDXTYPICDEY-VFIZFFMBSA-N
MW375.99 g/mol
LogP7.37
Rot. Bonds6

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

2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate (PubChem CID 140521509) has the molecular formula C20H22ClNS2 and a molecular weight of 375.99 g/mol. Its IUPAC name is 2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate.

Molecular Properties

Compound Name2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
PubChem CID140521509
Molecular FormulaC20H22ClNS2
Molecular Weight375.99 g/mol
Exact Mass375.09
IUPAC Name2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCc1ccc(/N=C(/C=CSc2ccccc2Cl)SCC(C)C)cc1
InChIInChI=1S/C20H22ClNS2/c1-15(2)14-24-20(22-17-10-8-16(3)9-11-17)12-13-23-19-7-5-4-6-18(19)21/h4-13,15H,14H2,1-3H3/b13-12?,22-20-
InChIKeyJZBQDXTYPICDEY-VFIZFFMBSA-N
XLogP7.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.99
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 140521534
benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 140521505
cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 69128647
1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140521525
benzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 140521562
1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene
CID 176898076
(E)-1-(4-chlorophenyl)-3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 25261995
5-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579807
(E)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 25261997
2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate
CID 8776164
cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 69126626
1-methyl-2-[(Z)-2-(2-methylphenyl)sulfanylethenyl]sulfanylbenzene
CID 166447004

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The IUPAC name of 2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate (CID 140521509) is 2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate.
What is the SMILES notation for 2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The canonical SMILES for 2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate is Cc1ccc(/N=C(/C=CSc2ccccc2Cl)SCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The InChIKey is JZBQDXTYPICDEY-VFIZFFMBSA-N. The full InChI is InChI=1S/C20H22ClNS2/c1-15(2)14-24-20(22-17-10-8-16(3)9-11-17)12-13-23-19-7-5-4-6-18(19)21/h4-13,15H,14H2,1-3H3/b13-12?,22-20-.
What are the key properties of 2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate has a molecular weight of 375.99 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate is sourced from PubChem (CID 140521509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).