N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine

C12H21N3O2S — CID 113220131

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
SMILESCc1cc(C)n(CCCNC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H21N3O2S/c1-10-8-11(2)15(14-10)6-3-5-13-12-4-7-18(16,17)9-12/h8,12-13H,3-7,9H2,1-2H3
InChIKeyBQAMLXAWHXEUOY-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.67
Rot. Bonds5

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine (PubChem CID 113220131) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
PubChem CID113220131
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
SMILESCc1cc(C)n(CCCNC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H21N3O2S/c1-10-8-11(2)15(14-10)6-3-5-13-12-4-7-18(16,17)9-12/h8,12-13H,3-7,9H2,1-2H3
InChIKeyBQAMLXAWHXEUOY-UHFFFAOYSA-N
XLogP0.67
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine
CID 114536309
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]spiro[4.5]decan-8-amine
CID 114817954
2-(3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 45148400
1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine
CID 114536377
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperidin-3-amine
CID 114536325
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylcyclohexan-1-amine
CID 115651483
2-tert-butyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclohexan-1-amine
CID 115572685
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
CID 35333649
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,3,5-trimethylcyclohexan-1-amine
CID 115572657
2-(cyclopentylamino)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 115574328
1-cyclobutyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 113233160
N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
CID 60708513

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine (CID 113220131) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine is Cc1cc(C)n(CCCNC2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine?
The InChIKey is BQAMLXAWHXEUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-10-8-11(2)15(14-10)6-3-5-13-12-4-7-18(16,17)9-12/h8,12-13H,3-7,9H2,1-2H3.
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine has a molecular weight of 271.39 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 113220131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).