2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide

C14H20ClN3OS — CID 62948300

IUPAC2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H20ClN3OS/c1-4-7-18(9-13(19)17(2)3)10-5-6-11(14(16)20)12(15)8-10/h5-6,8H,4,7,9H2,1-3H3,(H2,16,20)
InChIKeyZMVRVRUFKUQBCD-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.28
Rot. Bonds6

About 2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide

2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide (PubChem CID 62948300) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is 2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide
PubChem CID62948300
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H20ClN3OS/c1-4-7-18(9-13(19)17(2)3)10-5-6-11(14(16)20)12(15)8-10/h5-6,8H,4,7,9H2,1-3H3,(H2,16,20)
InChIKeyZMVRVRUFKUQBCD-UHFFFAOYSA-N
XLogP2.28
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.28
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

2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide
CID 62947297
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 62956800
2-(2-carbamothioyl-5-methoxy-N-propylanilino)-N,N-dimethylacetamide
CID 81298153
ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate
CID 115368159
2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide
CID 55181567
2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide
CID 102993428
4-(dipropylamino)-2-methylbenzenecarbothioamide
CID 81278412
3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide
CID 55153574
2-[4-(ethylaminomethyl)-3-methyl-N-propylanilino]-N,N-dimethylacetamide
CID 62129619
2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide
CID 63954578
methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate
CID 115534776

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide?
The IUPAC name of 2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide (CID 62948300) is 2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide?
The canonical SMILES for 2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide is CCCN(CC(=O)N(C)C)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide?
The InChIKey is ZMVRVRUFKUQBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-4-7-18(9-13(19)17(2)3)10-5-6-11(14(16)20)12(15)8-10/h5-6,8H,4,7,9H2,1-3H3,(H2,16,20).
What are the key properties of 2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide?
2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide has a molecular weight of 313.85 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide is sourced from PubChem (CID 62948300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).