3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide

C12H18ClN3S — CID 63694049

IUPAC3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
SMILESCN(C)CCN(C)c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C12H18ClN3S/c1-15(2)6-7-16(3)11-5-4-9(12(14)17)8-10(11)13/h4-5,8H,6-7H2,1-3H3,(H2,14,17)
InChIKeyBMOQDKXKDLUOAV-UHFFFAOYSA-N
MW271.82 g/mol
LogP1.97
Rot. Bonds5

About 3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide

3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide (PubChem CID 63694049) has the molecular formula C12H18ClN3S and a molecular weight of 271.82 g/mol. Its IUPAC name is 3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
PubChem CID63694049
Molecular FormulaC12H18ClN3S
Molecular Weight271.82 g/mol
Exact Mass271.09
IUPAC Name3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
SMILESCN(C)CCN(C)c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C12H18ClN3S/c1-15(2)6-7-16(3)11-5-4-9(12(14)17)8-10(11)13/h4-5,8H,6-7H2,1-3H3,(H2,14,17)
InChIKeyBMOQDKXKDLUOAV-UHFFFAOYSA-N
XLogP1.97
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.82
LogP ≤ 51.97
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

3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055954
methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate
CID 63087641
3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
CID 63692984
3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide
CID 103188991
2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbothioamide
CID 63695419
N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 78948201
3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide
CID 60930072
3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 63087274
3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 63519079
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
CID 102666208
4-[(3-amino-4-methylpentyl)-methylamino]-3-chlorobenzamide
CID 115318126
2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide
CID 63087470

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide (CID 63694049) is 3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide is CN(C)CCN(C)c1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide?
The InChIKey is BMOQDKXKDLUOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3S/c1-15(2)6-7-16(3)11-5-4-9(12(14)17)8-10(11)13/h4-5,8H,6-7H2,1-3H3,(H2,14,17).
What are the key properties of 3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide?
3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide has a molecular weight of 271.82 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 63694049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).