2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide

C12H11ClN2S2 — CID 63243385

IUPAC2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccsc2)cc1Cl
InChIInChI=1S/C12H11ClN2S2/c13-11-5-9(1-2-10(11)12(14)16)15-6-8-3-4-17-7-8/h1-5,7,15H,6H2,(H2,14,16)
InChIKeyMICWZOYGEKSWAN-UHFFFAOYSA-N
MW282.82 g/mol
LogP3.65
Rot. Bonds4

About 2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide

2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide (PubChem CID 63243385) has the molecular formula C12H11ClN2S2 and a molecular weight of 282.82 g/mol. Its IUPAC name is 2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide
PubChem CID63243385
Molecular FormulaC12H11ClN2S2
Molecular Weight282.82 g/mol
Exact Mass282.01
IUPAC Name2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccsc2)cc1Cl
InChIInChI=1S/C12H11ClN2S2/c13-11-5-9(1-2-10(11)12(14)16)15-6-8-3-4-17-7-8/h1-5,7,15H,6H2,(H2,14,16)
InChIKeyMICWZOYGEKSWAN-UHFFFAOYSA-N
XLogP3.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 53.65
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

2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
CID 62947444
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609
3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline
CID 115744205
2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 55152436
2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63226817
2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide
CID 62947787
2-(4-carbamothioyl-3-chloroanilino)ethylurea
CID 83121142
4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 63247673
2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide
CID 115519923
2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
CID 62947448
2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide
CID 106237332
4-(chloromethyl)-N-(thiophen-3-ylmethyl)aniline
CID 65025400

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide (CID 63243385) is 2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCc2ccsc2)cc1Cl.
What is the InChIKey of 2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide?
The InChIKey is MICWZOYGEKSWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S2/c13-11-5-9(1-2-10(11)12(14)16)15-6-8-3-4-17-7-8/h1-5,7,15H,6H2,(H2,14,16).
What are the key properties of 2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide?
2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide has a molecular weight of 282.82 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 63243385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).