3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide

C14H22ClN3S — CID 103188991

IUPAC3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide
SMILESCCN(c1ccc(C(N)=S)cc1Cl)C(C)CN(C)C
InChIInChI=1S/C14H22ClN3S/c1-5-18(10(2)9-17(3)4)13-7-6-11(14(16)19)8-12(13)15/h6-8,10H,5,9H2,1-4H3,(H2,16,19)
InChIKeyXJUYTCZDMSEYHL-UHFFFAOYSA-N
MW299.87 g/mol
LogP2.75
Rot. Bonds6

About 3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide

3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide (PubChem CID 103188991) has the molecular formula C14H22ClN3S and a molecular weight of 299.87 g/mol. Its IUPAC name is 3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide
PubChem CID103188991
Molecular FormulaC14H22ClN3S
Molecular Weight299.87 g/mol
Exact Mass299.12
IUPAC Name3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide
SMILESCCN(c1ccc(C(N)=S)cc1Cl)C(C)CN(C)C
InChIInChI=1S/C14H22ClN3S/c1-5-18(10(2)9-17(3)4)13-7-6-11(14(16)19)8-12(13)15/h6-8,10H,5,9H2,1-4H3,(H2,16,19)
InChIKeyXJUYTCZDMSEYHL-UHFFFAOYSA-N
XLogP2.75
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 52.75
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-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarboximidamide
CID 103189206
3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 63519079
2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide
CID 63087470
(1R)-1-[3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]phenyl]ethanol
CID 103189805
methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate
CID 63087138
3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
CID 63694049
3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055954
2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide
CID 63087465
4-[1-(dimethylamino)propan-2-yl-ethylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 103189151
3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 63087274
methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate
CID 103190569
4-chloro-2-[1-(dimethylamino)propan-2-yl-ethylamino]-N'-hydroxybenzenecarboximidamide
CID 103189143

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide (CID 103188991) is 3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide is CCN(c1ccc(C(N)=S)cc1Cl)C(C)CN(C)C.
What is the InChIKey of 3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide?
The InChIKey is XJUYTCZDMSEYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3S/c1-5-18(10(2)9-17(3)4)13-7-6-11(14(16)19)8-12(13)15/h6-8,10H,5,9H2,1-4H3,(H2,16,19).
What are the key properties of 3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide?
3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide has a molecular weight of 299.87 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide is sourced from PubChem (CID 103188991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).