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

C14H13F3N2S2 — CID 43527633

IUPAC2-[methyl(thiophen-2-ylmethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCN(Cc1cccs1)c1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C14H13F3N2S2/c1-19(8-10-3-2-6-21-10)12-5-4-9(14(15,16)17)7-11(12)13(18)20/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyRKQWWBZOUYOPJF-UHFFFAOYSA-N
MW330.40 g/mol
LogP4.04
Rot. Bonds4

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

2-[methyl(thiophen-2-ylmethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43527633) has the molecular formula C14H13F3N2S2 and a molecular weight of 330.40 g/mol. Its IUPAC name is 2-[methyl(thiophen-2-ylmethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[methyl(thiophen-2-ylmethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID43527633
Molecular FormulaC14H13F3N2S2
Molecular Weight330.40 g/mol
Exact Mass330.05
IUPAC Name2-[methyl(thiophen-2-ylmethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCN(Cc1cccs1)c1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C14H13F3N2S2/c1-19(8-10-3-2-6-21-10)12-5-4-9(14(15,16)17)7-11(12)13(18)20/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyRKQWWBZOUYOPJF-UHFFFAOYSA-N
XLogP4.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 54.04
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

1-N-methyl-1-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 43527368
1-N-ethyl-1-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 61436608
2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 81036011
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114891555
4-[ethyl(thiophen-2-ylmethyl)amino]-2-fluorobenzenecarbothioamide
CID 115368028
4-[ethyl(thiophen-2-ylmethyl)amino]-3-fluorobenzenecarbothioamide
CID 61437463
2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 82738266
3-fluoro-4-[methyl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 43658312
2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 66092918
N,N-bis(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 55438026
3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid
CID 60986639
2-methyl-6-[methyl(thiophen-2-ylmethyl)amino]pyridine-4-carbothioamide
CID 114767240

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiophen-2-ylmethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[methyl(thiophen-2-ylmethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide (CID 43527633) is 2-[methyl(thiophen-2-ylmethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[methyl(thiophen-2-ylmethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[methyl(thiophen-2-ylmethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide is CN(Cc1cccs1)c1ccc(C(F)(F)F)cc1C(N)=S.
What is the InChIKey of 2-[methyl(thiophen-2-ylmethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is RKQWWBZOUYOPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2S2/c1-19(8-10-3-2-6-21-10)12-5-4-9(14(15,16)17)7-11(12)13(18)20/h2-7H,8H2,1H3,(H2,18,20).
What are the key properties of 2-[methyl(thiophen-2-ylmethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
2-[methyl(thiophen-2-ylmethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 330.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiophen-2-ylmethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43527633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).