3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide

C11H19ClN4S — CID 113469983

IUPAC3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide
SMILESCCN(CCC(N)=S)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C11H19ClN4S/c1-4-16(6-5-10(13)17)7-9-8(2)14-15(3)11(9)12/h4-7H2,1-3H3,(H2,13,17)
InChIKeyYEITZBILTMRZRN-UHFFFAOYSA-N
MW274.82 g/mol
LogP1.88
Rot. Bonds6

About 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide

3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide (PubChem CID 113469983) 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-ethylamino]propanethioamide.

Molecular Properties

Compound Name3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide
PubChem CID113469983
Molecular FormulaC11H19ClN4S
Molecular Weight274.82 g/mol
Exact Mass274.10
IUPAC Name3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide
SMILESCCN(CCC(N)=S)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C11H19ClN4S/c1-4-16(6-5-10(13)17)7-9-8(2)14-15(3)11(9)12/h4-7H2,1-3H3,(H2,13,17)
InChIKeyYEITZBILTMRZRN-UHFFFAOYSA-N
XLogP1.88
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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'}

Analyze 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propan-1-ol
CID 115666454
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide
CID 113469985
N-butyl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
CID 60795956
ethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate
CID 62028850
N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79661433
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 104862069
methyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate
CID 62013204
N'-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 103102216
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propan-2-ol
CID 62334987
5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine
CID 107204911
4-(diethylaminomethyl)-1,3-dimethylpyrazol-5-amine
CID 62178598
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 115576208

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide?
The IUPAC name of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide (CID 113469983) is 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide.
What is the SMILES notation for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide?
The canonical SMILES for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide is CCN(CCC(N)=S)Cc1c(C)nn(C)c1Cl.
What is the InChIKey of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide?
The InChIKey is YEITZBILTMRZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4S/c1-4-16(6-5-10(13)17)7-9-8(2)14-15(3)11(9)12/h4-7H2,1-3H3,(H2,13,17).
What are the key properties of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide?
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide has a molecular weight of 274.82 g/mol, XLogP of 1.88, 6 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-ethylamino]propanethioamide is sourced from PubChem (CID 113469983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).