5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide

C10H13ClN2S2 — CID 63957410

IUPAC5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide
SMILESCSCCNc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C10H13ClN2S2/c1-15-5-4-13-9-3-2-7(11)6-8(9)10(12)14/h2-3,6,13H,4-5H2,1H3,(H2,12,14)
InChIKeyOMFYYSBUXBUTQH-UHFFFAOYSA-N
MW260.81 g/mol
LogP2.75
Rot. Bonds5

About 5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide

5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide (PubChem CID 63957410) has the molecular formula C10H13ClN2S2 and a molecular weight of 260.81 g/mol. Its IUPAC name is 5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide
PubChem CID63957410
Molecular FormulaC10H13ClN2S2
Molecular Weight260.81 g/mol
Exact Mass260.02
IUPAC Name5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide
SMILESCSCCNc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C10H13ClN2S2/c1-15-5-4-13-9-3-2-7(11)6-8(9)10(12)14/h2-3,6,13H,4-5H2,1H3,(H2,12,14)
InChIKeyOMFYYSBUXBUTQH-UHFFFAOYSA-N
XLogP2.75
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.81
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
CID 106428945
5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide
CID 62493997
4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide
CID 114127780
5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide
CID 106010192
5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 62492832
2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide
CID 62493002
5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 55260697
5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 80683202
5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide
CID 62494181
5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
CID 62493698
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide
CID 114248077

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide (CID 63957410) is 5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide is CSCCNc1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide?
The InChIKey is OMFYYSBUXBUTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2S2/c1-15-5-4-13-9-3-2-7(11)6-8(9)10(12)14/h2-3,6,13H,4-5H2,1H3,(H2,12,14).
What are the key properties of 5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide?
5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide has a molecular weight of 260.81 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide is sourced from PubChem (CID 63957410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).