1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide

C15H20N4OS — CID 63758606

IUPAC1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCCCOc2ccccc2)c1C(N)=S
InChIInChI=1S/C15H20N4OS/c1-11-13(14(16)21)15(19(2)18-11)17-9-6-10-20-12-7-4-3-5-8-12/h3-5,7-8,17H,6,9-10H2,1-2H3,(H2,16,21)
InChIKeyPUECZVZRQCHGKF-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.24
Rot. Bonds7

About 1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide

1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide (PubChem CID 63758606) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide
PubChem CID63758606
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCCCOc2ccccc2)c1C(N)=S
InChIInChI=1S/C15H20N4OS/c1-11-13(14(16)21)15(19(2)18-11)17-9-6-10-20-12-7-4-3-5-8-12/h3-5,7-8,17H,6,9-10H2,1-2H3,(H2,16,21)
InChIKeyPUECZVZRQCHGKF-UHFFFAOYSA-N
XLogP2.24
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-(2-pyridin-2-ylethylamino)pyrazole-4-carbothioamide
CID 63758762
5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756859
ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate
CID 64575628
1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide
CID 63756682
1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide
CID 63758424
methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate
CID 63756872
1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide
CID 55241529
5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756519
1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide
CID 63756902
1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide
CID 102906266
6-(3-phenoxypropylamino)pyridine-3-carbothioamide
CID 62380787
5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 114942534

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide (CID 63758606) is 1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide is Cc1nn(C)c(NCCCOc2ccccc2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide?
The InChIKey is PUECZVZRQCHGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-11-13(14(16)21)15(19(2)18-11)17-9-6-10-20-12-7-4-3-5-8-12/h3-5,7-8,17H,6,9-10H2,1-2H3,(H2,16,21).
What are the key properties of 1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide has a molecular weight of 304.42 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide is sourced from PubChem (CID 63758606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).