N-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide

C20H18ClNS3 — CID 3000905

IUPACN-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide
SMILESCc1ccc(CSc2cc(NC(=S)c3ccsc3C)ccc2Cl)cc1
InChIInChI=1S/C20H18ClNS3/c1-13-3-5-15(6-4-13)12-25-19-11-16(7-8-18(19)21)22-20(23)17-9-10-24-14(17)2/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyFIPOSJOGDXXCFT-UHFFFAOYSA-N
MW404.03 g/mol
LogP7.10
Rot. Bonds5

About N-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide

N-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide (PubChem CID 3000905) has the molecular formula C20H18ClNS3 and a molecular weight of 404.03 g/mol. Its IUPAC name is N-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide
PubChem CID3000905
Molecular FormulaC20H18ClNS3
Molecular Weight404.03 g/mol
Exact Mass403.03
IUPAC NameN-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide
SMILESCc1ccc(CSc2cc(NC(=S)c3ccsc3C)ccc2Cl)cc1
InChIInChI=1S/C20H18ClNS3/c1-13-3-5-15(6-4-13)12-25-19-11-16(7-8-18(19)21)22-20(23)17-9-10-24-14(17)2/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyFIPOSJOGDXXCFT-UHFFFAOYSA-N
XLogP7.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.03
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide?
The IUPAC name of N-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide (CID 3000905) is N-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide.
What is the SMILES notation for N-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide?
The canonical SMILES for N-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide is Cc1ccc(CSc2cc(NC(=S)c3ccsc3C)ccc2Cl)cc1.
What is the InChIKey of N-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide?
The InChIKey is FIPOSJOGDXXCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNS3/c1-13-3-5-15(6-4-13)12-25-19-11-16(7-8-18(19)21)22-20(23)17-9-10-24-14(17)2/h3-11H,12H2,1-2H3,(H,22,23).
What are the key properties of N-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide?
N-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide has a molecular weight of 404.03 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide is sourced from PubChem (CID 3000905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).