3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide

C13H22N4S — CID 64772003

IUPAC3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide
SMILESCC(C)n1ccc(CN(CCC(N)=S)C2CC2)n1
InChIInChI=1S/C13H22N4S/c1-10(2)17-8-5-11(15-17)9-16(12-3-4-12)7-6-13(14)18/h5,8,10,12H,3-4,6-7,9H2,1-2H3,(H2,14,18)
InChIKeyDUCVBJFPVBZHHC-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.10
Rot. Bonds7

About 3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide

3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide (PubChem CID 64772003) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide
PubChem CID64772003
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide
SMILESCC(C)n1ccc(CN(CCC(N)=S)C2CC2)n1
InChIInChI=1S/C13H22N4S/c1-10(2)17-8-5-11(15-17)9-16(12-3-4-12)7-6-13(14)18/h5,8,10,12H,3-4,6-7,9H2,1-2H3,(H2,14,18)
InChIKeyDUCVBJFPVBZHHC-UHFFFAOYSA-N
XLogP2.10
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide (CID 64772003) is 3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide is CC(C)n1ccc(CN(CCC(N)=S)C2CC2)n1.
What is the InChIKey of 3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide?
The InChIKey is DUCVBJFPVBZHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-10(2)17-8-5-11(15-17)9-16(12-3-4-12)7-6-13(14)18/h5,8,10,12H,3-4,6-7,9H2,1-2H3,(H2,14,18).
What are the key properties of 3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide?
3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide has a molecular weight of 266.41 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide is sourced from PubChem (CID 64772003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).