3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide

C11H19ClN4S — CID 113469985

IUPAC3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide
SMILESCc1nn(C)c(Cl)c1CN(C)C(C)CC(N)=S
InChIInChI=1S/C11H19ClN4S/c1-7(5-10(13)17)15(3)6-9-8(2)14-16(4)11(9)12/h7H,5-6H2,1-4H3,(H2,13,17)
InChIKeyRXRWVNDGYFBLDI-UHFFFAOYSA-N
MW274.82 g/mol
LogP1.88
Rot. Bonds5

About 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide

3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide (PubChem CID 113469985) has the molecular formula C11H19ClN4S and a molecular weight of 274.82 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide.

Molecular Properties

Compound Name3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide
PubChem CID113469985
Molecular FormulaC11H19ClN4S
Molecular Weight274.82 g/mol
Exact Mass274.10
IUPAC Name3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide
SMILESCc1nn(C)c(Cl)c1CN(C)C(C)CC(N)=S
InChIInChI=1S/C11H19ClN4S/c1-7(5-10(13)17)15(3)6-9-8(2)14-16(4)11(9)12/h7H,5-6H2,1-4H3,(H2,13,17)
InChIKeyRXRWVNDGYFBLDI-UHFFFAOYSA-N
XLogP1.88
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.82
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide
CID 113469983
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propan-2-ol
CID 62334987
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 79476509
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 104862069
3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one
CID 116573924
N-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
CID 55005167
N-butyl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
CID 60795956
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propan-1-ol
CID 115666454
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)pentan-2-one
CID 116555894
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]-N-methylacetamide
CID 60796591
methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]acetate
CID 62027451
methyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate
CID 62013204

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide?
The IUPAC name of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide (CID 113469985) is 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide.
What is the SMILES notation for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide?
The canonical SMILES for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide is Cc1nn(C)c(Cl)c1CN(C)C(C)CC(N)=S.
What is the InChIKey of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide?
The InChIKey is RXRWVNDGYFBLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4S/c1-7(5-10(13)17)15(3)6-9-8(2)14-16(4)11(9)12/h7H,5-6H2,1-4H3,(H2,13,17).
What are the key properties of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide?
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide has a molecular weight of 274.82 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide is sourced from PubChem (CID 113469985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).