5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide

C11H16ClN3S — CID 62493997

IUPAC5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide
SMILESCN(C)CCNc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C11H16ClN3S/c1-15(2)6-5-14-10-4-3-8(12)7-9(10)11(13)16/h3-4,7,14H,5-6H2,1-2H3,(H2,13,16)
InChIKeyXWEVDBJWDMJGOU-UHFFFAOYSA-N
MW257.79 g/mol
LogP1.95
Rot. Bonds5

About 5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide

5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide (PubChem CID 62493997) has the molecular formula C11H16ClN3S and a molecular weight of 257.79 g/mol. Its IUPAC name is 5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide
PubChem CID62493997
Molecular FormulaC11H16ClN3S
Molecular Weight257.79 g/mol
Exact Mass257.08
IUPAC Name5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide
SMILESCN(C)CCNc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C11H16ClN3S/c1-15(2)6-5-14-10-4-3-8(12)7-9(10)11(13)16/h3-4,7,14H,5-6H2,1-2H3,(H2,13,16)
InChIKeyXWEVDBJWDMJGOU-UHFFFAOYSA-N
XLogP1.95
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 51.95
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-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673179
5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide
CID 63957410
2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide
CID 62493002
2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide
CID 55234302
5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
CID 106428945
5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide
CID 106010192
N-(5-chloro-2-methylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28562912
5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 62492832
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-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide
CID 115377728

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide (CID 62493997) is 5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide is CN(C)CCNc1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide?
The InChIKey is XWEVDBJWDMJGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3S/c1-15(2)6-5-14-10-4-3-8(12)7-9(10)11(13)16/h3-4,7,14H,5-6H2,1-2H3,(H2,13,16).
What are the key properties of 5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide?
5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide has a molecular weight of 257.79 g/mol, XLogP of 1.95, 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-(dimethylamino)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 62493997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).