N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide

C16H16ClNS3 — CID 5468799

IUPACN-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide
SMILESC/C=C/CSc1cc(NC(=S)c2ccsc2C)ccc1Cl
InChIInChI=1S/C16H16ClNS3/c1-3-4-8-21-15-10-12(5-6-14(15)17)18-16(19)13-7-9-20-11(13)2/h3-7,9-10H,8H2,1-2H3,(H,18,19)/b4-3+
InChIKeyNLFLVHAFOCGXJG-ONEGZZNKSA-N
MW353.97 g/mol
LogP6.17
Rot. Bonds5

About N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide

N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide (PubChem CID 5468799) has the molecular formula C16H16ClNS3 and a molecular weight of 353.97 g/mol. Its IUPAC name is N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide.

Molecular Properties

Compound NameN-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide
PubChem CID5468799
Molecular FormulaC16H16ClNS3
Molecular Weight353.97 g/mol
Exact Mass353.01
IUPAC NameN-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide
SMILESC/C=C/CSc1cc(NC(=S)c2ccsc2C)ccc1Cl
InChIInChI=1S/C16H16ClNS3/c1-3-4-8-21-15-10-12(5-6-14(15)17)18-16(19)13-7-9-20-11(13)2/h3-7,9-10H,8H2,1-2H3,(H,18,19)/b4-3+
InChIKeyNLFLVHAFOCGXJG-ONEGZZNKSA-N
XLogP6.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.97
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(thiophen-3-ylmethyl)aniline
CID 3162059
(4-Chloro-phenyl)-thiophen-3-ylmethyl-amine
CID 24746834
N-[4-chloro-3-(p-tolylmethylsulfanyl)phenyl]-2-methyl-thiophene-3-carbothioamide
CID 3000905
Tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate
CID 3000933
3-Thiophenecarboxamide, N-(3-(2-butenylthio)-4-chlorophenyl)-2-methyl-
CID 6451020
4-chloro-N-(1-thiophen-3-ylbut-3-enyl)aniline
CID 24878770
N-[4-chloro-3-(3-methylbut-2-enylsulfanyl)phenyl]-2-methyl-thiophene-3-carbothioamide
CID 3001561
N-(4-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide
CID 5471262
4-chloro-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 43716489
4-chloro-2-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 43716491
4-chloro-3-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 43721423
4-chloro-3-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 43721425

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide?
The IUPAC name of N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide (CID 5468799) is N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide.
What is the SMILES notation for N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide?
The canonical SMILES for N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide is C/C=C/CSc1cc(NC(=S)c2ccsc2C)ccc1Cl.
What is the InChIKey of N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide?
The InChIKey is NLFLVHAFOCGXJG-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H16ClNS3/c1-3-4-8-21-15-10-12(5-6-14(15)17)18-16(19)13-7-9-20-11(13)2/h3-7,9-10H,8H2,1-2H3,(H,18,19)/b4-3+.
What are the key properties of N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide?
N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide has a molecular weight of 353.97 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide is sourced from PubChem (CID 5468799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).