N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine

C13H23N3O2S — CID 114536309

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine
SMILESCc1cc(C)n(CCCNC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C13H23N3O2S/c1-11-10-12(2)16(15-11)7-3-6-14-13-4-8-19(17,18)9-5-13/h10,13-14H,3-9H2,1-2H3
InChIKeyLDEMUVBZUHRXEA-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.06
Rot. Bonds5

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine (PubChem CID 114536309) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine
PubChem CID114536309
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine
SMILESCc1cc(C)n(CCCNC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C13H23N3O2S/c1-11-10-12(2)16(15-11)7-3-6-14-13-4-8-19(17,18)9-5-13/h10,13-14H,3-9H2,1-2H3
InChIKeyLDEMUVBZUHRXEA-UHFFFAOYSA-N
XLogP1.06
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.06
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-dioxothiolan-3-amine
CID 113220131
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]spiro[4.5]decan-8-amine
CID 114817954
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-(cyclopentylamino)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 115574328
2-tert-butyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclohexan-1-amine
CID 115572685
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,3,5-trimethylcyclohexan-1-amine
CID 115572657
N-[3-(cyclopropylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43648264
2-[3-(cyclopropylamino)propyl]-6-methylpyridazin-3-one
CID 62924077
1-cyclobutyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 113233160
2-(3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 45148400

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine (CID 114536309) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine is Cc1cc(C)n(CCCNC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine?
The InChIKey is LDEMUVBZUHRXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-11-10-12(2)16(15-11)7-3-6-14-13-4-8-19(17,18)9-5-13/h10,13-14H,3-9H2,1-2H3.
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine has a molecular weight of 285.41 g/mol, XLogP of 1.06, 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-dioxothian-4-amine is sourced from PubChem (CID 114536309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).