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

C15H27N3S — CID 114536290

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4,4-dimethylthian-3-amine
SMILESCc1cc(C)n(CCCNC2CSCCC2(C)C)n1
InChIInChI=1S/C15H27N3S/c1-12-10-13(2)18(17-12)8-5-7-16-14-11-19-9-6-15(14,3)4/h10,14,16H,5-9,11H2,1-4H3
InChIKeyNBZADMMCESZFFN-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.01
Rot. Bonds5

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

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4,4-dimethylthian-3-amine (PubChem CID 114536290) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4,4-dimethylthian-3-amine
PubChem CID114536290
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4,4-dimethylthian-3-amine
SMILESCc1cc(C)n(CCCNC2CSCCC2(C)C)n1
InChIInChI=1S/C15H27N3S/c1-12-10-13(2)18(17-12)8-5-7-16-14-11-19-9-6-15(14,3)4/h10,14,16H,5-9,11H2,1-4H3
InChIKeyNBZADMMCESZFFN-UHFFFAOYSA-N
XLogP3.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]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]-3,3,5-trimethylcyclohexan-1-amine
CID 115572657
N-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine
CID 79954468
2-tert-butyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclohexan-1-amine
CID 115572685
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine
CID 114536309
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-thiomorpholin-3-ylacetamide
CID 115746711
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
CID 113220131
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperidin-3-amine
CID 114536325
N-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 79951098
N-but-3-ynyl-4,4-dimethylthian-3-amine
CID 79948373
2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 114536382

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4,4-dimethylthian-3-amine (CID 114536290) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4,4-dimethylthian-3-amine is Cc1cc(C)n(CCCNC2CSCCC2(C)C)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4,4-dimethylthian-3-amine?
The InChIKey is NBZADMMCESZFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S/c1-12-10-13(2)18(17-12)8-5-7-16-14-11-19-9-6-15(14,3)4/h10,14,16H,5-9,11H2,1-4H3.
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4,4-dimethylthian-3-amine?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4,4-dimethylthian-3-amine has a molecular weight of 281.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 114536290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).