5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide

C14H16N2S2 — CID 114017039

IUPAC5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide
SMILESCc1ccc(N(C)Cc2ccsc2)c(C(N)=S)c1
InChIInChI=1S/C14H16N2S2/c1-10-3-4-13(12(7-10)14(15)17)16(2)8-11-5-6-18-9-11/h3-7,9H,8H2,1-2H3,(H2,15,17)
InChIKeyWTAHPKMHJZLJOB-UHFFFAOYSA-N
MW276.43 g/mol
LogP3.33
Rot. Bonds4

About 5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide

5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide (PubChem CID 114017039) has the molecular formula C14H16N2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide
PubChem CID114017039
Molecular FormulaC14H16N2S2
Molecular Weight276.43 g/mol
Exact Mass276.08
IUPAC Name5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide
SMILESCc1ccc(N(C)Cc2ccsc2)c(C(N)=S)c1
InChIInChI=1S/C14H16N2S2/c1-10-3-4-13(12(7-10)14(15)17)16(2)8-11-5-6-18-9-11/h3-7,9H,8H2,1-2H3,(H2,15,17)
InChIKeyWTAHPKMHJZLJOB-UHFFFAOYSA-N
XLogP3.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 107928562
4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301586
2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
CID 65339589
5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 114895625
3-N,4-dimethyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 62588302
2-amino-3-[methyl(thiophen-3-ylmethyl)amino]benzamide
CID 115544836
5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
CID 107928594
methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate
CID 61306594
5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63518374
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114891555
2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 43528045
4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide
CID 43669662

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide (CID 114017039) is 5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide is Cc1ccc(N(C)Cc2ccsc2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide?
The InChIKey is WTAHPKMHJZLJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S2/c1-10-3-4-13(12(7-10)14(15)17)16(2)8-11-5-6-18-9-11/h3-7,9H,8H2,1-2H3,(H2,15,17).
What are the key properties of 5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide?
5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide has a molecular weight of 276.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114017039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).