3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide

C14H16N2S2 — CID 54954004

IUPAC3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1NCCc1ccsc1
InChIInChI=1S/C14H16N2S2/c1-10-8-12(14(15)17)2-3-13(10)16-6-4-11-5-7-18-9-11/h2-3,5,7-9,16H,4,6H2,1H3,(H2,15,17)
InChIKeyFLWRWXGJBMIBPI-UHFFFAOYSA-N
MW276.43 g/mol
LogP3.35
Rot. Bonds5

About 3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide

3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide (PubChem CID 54954004) has the molecular formula C14H16N2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide
PubChem CID54954004
Molecular FormulaC14H16N2S2
Molecular Weight276.43 g/mol
Exact Mass276.08
IUPAC Name3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1NCCc1ccsc1
InChIInChI=1S/C14H16N2S2/c1-10-8-12(14(15)17)2-3-13(10)16-6-4-11-5-7-18-9-11/h2-3,5,7-9,16H,4,6H2,1H3,(H2,15,17)
InChIKeyFLWRWXGJBMIBPI-UHFFFAOYSA-N
XLogP3.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide
CID 54934528
4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide
CID 60929588
5-amino-2-(2-thiophen-3-ylethylamino)benzamide
CID 61475711
4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide
CID 61477660
4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide
CID 62615080
3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 60929071
4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine
CID 65343541
3-fluoro-4-(2-pyridin-4-ylethylamino)benzenecarbothioamide
CID 54944077
3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide
CID 82804567
N,4-dimethyl-3-(thiophen-3-ylmethylamino)benzamide
CID 43726886
3,5-difluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine
CID 115506741
3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 102605049

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide?
The IUPAC name of 3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide (CID 54954004) is 3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide is Cc1cc(C(N)=S)ccc1NCCc1ccsc1.
What is the InChIKey of 3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide?
The InChIKey is FLWRWXGJBMIBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S2/c1-10-8-12(14(15)17)2-3-13(10)16-6-4-11-5-7-18-9-11/h2-3,5,7-9,16H,4,6H2,1H3,(H2,15,17).
What are the key properties of 3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide?
3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide has a molecular weight of 276.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 54954004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).