N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine

C13H23N3S — CID 115614407

IUPACN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine
SMILESCC(C)c1nn(C)cc1CNC1CCSCC1
InChIInChI=1S/C13H23N3S/c1-10(2)13-11(9-16(3)15-13)8-14-12-4-6-17-7-5-12/h9-10,12,14H,4-8H2,1-3H3
InChIKeyZSVQMOSYAWCTEZ-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.53
Rot. Bonds4

About N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine

N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine (PubChem CID 115614407) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine
PubChem CID115614407
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine
SMILESCC(C)c1nn(C)cc1CNC1CCSCC1
InChIInChI=1S/C13H23N3S/c1-10(2)13-11(9-16(3)15-13)8-14-12-4-6-17-7-5-12/h9-10,12,14H,4-8H2,1-3H3
InChIKeyZSVQMOSYAWCTEZ-UHFFFAOYSA-N
XLogP2.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]cyclopropanamine
CID 43754680
4-ethyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 60958007
2,2,6,6-tetramethyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-amine
CID 43769646
2-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]oxan-4-amine
CID 103887861
2-[4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]piperidin-1-yl]acetamide
CID 43791284
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine
CID 103884514
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763566
2,2-dimethyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]cyclopentan-1-amine
CID 79862119
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 83075690
4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile
CID 129432487
N-[[5-(1-methyl-3-propan-2-ylpyrazol-4-yl)furan-2-yl]methyl]cyclopropanamine
CID 106888858
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]cycloheptanamine
CID 112549120

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine?
The IUPAC name of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine (CID 115614407) is N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine.
What is the SMILES notation for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine?
The canonical SMILES for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine is CC(C)c1nn(C)cc1CNC1CCSCC1.
What is the InChIKey of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine?
The InChIKey is ZSVQMOSYAWCTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-10(2)13-11(9-16(3)15-13)8-14-12-4-6-17-7-5-12/h9-10,12,14H,4-8H2,1-3H3.
What are the key properties of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine?
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine has a molecular weight of 253.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine is sourced from PubChem (CID 115614407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).