2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide

C12H11FN2S2 — CID 113295803

IUPAC2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2cccs2)cc1F
InChIInChI=1S/C12H11FN2S2/c13-11-6-8(3-4-10(11)12(14)16)15-7-9-2-1-5-17-9/h1-6,15H,7H2,(H2,14,16)
InChIKeyPYZWDKUJVLJYCK-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.13
Rot. Bonds4

About 2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide

2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide (PubChem CID 113295803) has the molecular formula C12H11FN2S2 and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide
PubChem CID113295803
Molecular FormulaC12H11FN2S2
Molecular Weight266.37 g/mol
Exact Mass266.03
IUPAC Name2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2cccs2)cc1F
InChIInChI=1S/C12H11FN2S2/c13-11-6-8(3-4-10(11)12(14)16)15-7-9-2-1-5-17-9/h1-6,15H,7H2,(H2,14,16)
InChIKeyPYZWDKUJVLJYCK-UHFFFAOYSA-N
XLogP3.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.13
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

4-bromo-3-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 65435486
2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
CID 115368501
4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 115587236
4-[ethyl(thiophen-2-ylmethyl)amino]-2-fluorobenzenecarbothioamide
CID 115368028
2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
CID 113295875
N-(thiophen-2-ylmethyl)naphthalen-2-amine
CID 4674609
5-(thiophen-2-ylmethylamino)benzene-1,3-dicarboxamide
CID 28711815
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide
CID 115368302
3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide
CID 63086944
2-fluoro-4-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]benzamide
CID 71992346
2-(thiophen-2-ylmethylamino)benzamide
CID 83291253

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide (CID 113295803) is 2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCc2cccs2)cc1F.
What is the InChIKey of 2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide?
The InChIKey is PYZWDKUJVLJYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2S2/c13-11-6-8(3-4-10(11)12(14)16)15-7-9-2-1-5-17-9/h1-6,15H,7H2,(H2,14,16).
What are the key properties of 2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide?
2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide has a molecular weight of 266.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 113295803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).