3-(3-chlorophenyl)-N,N-dimethylpropanethioamide

C11H14ClNS — CID 162716651

IUPAC3-(3-chlorophenyl)-N,N-dimethylpropanethioamide
SMILESCN(C)C(=S)CCc1cccc(Cl)c1
InChIInChI=1S/C11H14ClNS/c1-13(2)11(14)7-6-9-4-3-5-10(12)8-9/h3-5,8H,6-7H2,1-2H3
InChIKeyUIGGCKONQFQHPQ-UHFFFAOYSA-N
MW227.76 g/mol
LogP3.16
Rot. Bonds3

About 3-(3-chlorophenyl)-N,N-dimethylpropanethioamide

3-(3-chlorophenyl)-N,N-dimethylpropanethioamide (PubChem CID 162716651) has the molecular formula C11H14ClNS and a molecular weight of 227.76 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N,N-dimethylpropanethioamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N,N-dimethylpropanethioamide
PubChem CID162716651
Molecular FormulaC11H14ClNS
Molecular Weight227.76 g/mol
Exact Mass227.05
IUPAC Name3-(3-chlorophenyl)-N,N-dimethylpropanethioamide
SMILESCN(C)C(=S)CCc1cccc(Cl)c1
InChIInChI=1S/C11H14ClNS/c1-13(2)11(14)7-6-9-4-3-5-10(12)8-9/h3-5,8H,6-7H2,1-2H3
InChIKeyUIGGCKONQFQHPQ-UHFFFAOYSA-N
XLogP3.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-(3-chlorophenyl)-1-(3,5-dimethylphenyl)propan-1-one
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3-(3-chlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]propan-1-one
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dichloro-bis[(3-chlorophenyl)methyl]stannane
CID 86156424
3-(3-chlorophenyl)-1-(3-fluorophenyl)propan-1-one
CID 24726035
1-(3-chlorophenyl)-3-(3-methylphenyl)propan-1-one
CID 24725678
2-(3-chlorophenyl)ethyl-methylazanium
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6-(3-chlorophenyl)hexan-3-one
CID 64520537
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide
CID 134704943

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N,N-dimethylpropanethioamide?
The IUPAC name of 3-(3-chlorophenyl)-N,N-dimethylpropanethioamide (CID 162716651) is 3-(3-chlorophenyl)-N,N-dimethylpropanethioamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N,N-dimethylpropanethioamide?
The canonical SMILES for 3-(3-chlorophenyl)-N,N-dimethylpropanethioamide is CN(C)C(=S)CCc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-N,N-dimethylpropanethioamide?
The InChIKey is UIGGCKONQFQHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNS/c1-13(2)11(14)7-6-9-4-3-5-10(12)8-9/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-N,N-dimethylpropanethioamide?
3-(3-chlorophenyl)-N,N-dimethylpropanethioamide has a molecular weight of 227.76 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N,N-dimethylpropanethioamide is sourced from PubChem (CID 162716651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).