N-propan-2-yl-1H-pyrazole-4-carbothioamide

C7H11N3S — CID 146976001

IUPACN-propan-2-yl-1H-pyrazole-4-carbothioamide
SMILESCC(C)NC(=S)c1cn[nH]c1
InChIInChI=1S/C7H11N3S/c1-5(2)10-7(11)6-3-8-9-4-6/h3-5H,1-2H3,(H,8,9)(H,10,11)
InChIKeyANJCBXHKOGLXBE-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.08
Rot. Bonds2

About N-propan-2-yl-1H-pyrazole-4-carbothioamide

N-propan-2-yl-1H-pyrazole-4-carbothioamide (PubChem CID 146976001) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is N-propan-2-yl-1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound NameN-propan-2-yl-1H-pyrazole-4-carbothioamide
PubChem CID146976001
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC NameN-propan-2-yl-1H-pyrazole-4-carbothioamide
SMILESCC(C)NC(=S)c1cn[nH]c1
InChIInChI=1S/C7H11N3S/c1-5(2)10-7(11)6-3-8-9-4-6/h3-5H,1-2H3,(H,8,9)(H,10,11)
InChIKeyANJCBXHKOGLXBE-UHFFFAOYSA-N
XLogP1.08
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl(1H-pyrazol-4-ylmethyl)amine dihydrochloride
CID 54593142
methyl((1H-pyrazol-4-yl)methyl)amine hydrochloride
CID 167716177
1H-Pyrazole-4-carbothioamide
CID 19754710
dimethyl[(1H-pyrazol-4-yl)methyl]amine
CID 22929641
N-methyl-1-(1H-pyrazol-4-yl)methanamine
CID 22929644
2,2-Difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 115407117
1,1-difluoro-N-(1H-pyrazol-4-ylmethyl)propan-2-amine
CID 102869224
CID 57582055
CID 57582055
3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-2-amine
CID 61000156
3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine
CID 61000269
N-(1H-pyrazol-4-ylmethyl)propan-2-amine
CID 61000273
N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 61000735

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1H-pyrazole-4-carbothioamide?
The IUPAC name of N-propan-2-yl-1H-pyrazole-4-carbothioamide (CID 146976001) is N-propan-2-yl-1H-pyrazole-4-carbothioamide.
What is the SMILES notation for N-propan-2-yl-1H-pyrazole-4-carbothioamide?
The canonical SMILES for N-propan-2-yl-1H-pyrazole-4-carbothioamide is CC(C)NC(=S)c1cn[nH]c1.
What is the InChIKey of N-propan-2-yl-1H-pyrazole-4-carbothioamide?
The InChIKey is ANJCBXHKOGLXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c1-5(2)10-7(11)6-3-8-9-4-6/h3-5H,1-2H3,(H,8,9)(H,10,11).
What are the key properties of N-propan-2-yl-1H-pyrazole-4-carbothioamide?
N-propan-2-yl-1H-pyrazole-4-carbothioamide has a molecular weight of 169.25 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 146976001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).