N-[2-(azetidin-3-yl)pyrazol-3-yl]-2-carbamothioylbutanamide

C11H17N5OS — CID 165474032

IUPACN-[2-(azetidin-3-yl)pyrazol-3-yl]-2-carbamothioylbutanamide
SMILESCCC(C(=O)Nc1ccnn1C1CNC1)C(N)=S
InChIInChI=1S/C11H17N5OS/c1-2-8(10(12)18)11(17)15-9-3-4-14-16(9)7-5-13-6-7/h3-4,7-8,13H,2,5-6H2,1H3,(H2,12,18)(H,15,17)
InChIKeyNXPRYWKAERJLJU-UHFFFAOYSA-N
MW267.36 g/mol
LogP0.28
Rot. Bonds5

About N-[2-(azetidin-3-yl)pyrazol-3-yl]-2-carbamothioylbutanamide

N-[2-(azetidin-3-yl)pyrazol-3-yl]-2-carbamothioylbutanamide (PubChem CID 165474032) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is N-[2-(azetidin-3-yl)pyrazol-3-yl]-2-carbamothioylbutanamide.

Molecular Properties

Compound NameN-[2-(azetidin-3-yl)pyrazol-3-yl]-2-carbamothioylbutanamide
PubChem CID165474032
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC NameN-[2-(azetidin-3-yl)pyrazol-3-yl]-2-carbamothioylbutanamide
SMILESCCC(C(=O)Nc1ccnn1C1CNC1)C(N)=S
InChIInChI=1S/C11H17N5OS/c1-2-8(10(12)18)11(17)15-9-3-4-14-16(9)7-5-13-6-7/h3-4,7-8,13H,2,5-6H2,1H3,(H2,12,18)(H,15,17)
InChIKeyNXPRYWKAERJLJU-UHFFFAOYSA-N
XLogP0.28
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(azetidin-3-yl)pyrazol-3-yl]hexanamide
CID 165484923
(2S)-2-amino-N-[2-(azetidin-3-yl)pyrazol-3-yl]-3-cyclopropylpropanamide
CID 165484852
2-amino-N-[2-(azetidin-3-yl)pyrazol-3-yl]-4-methylsulfanylbutanamide
CID 165482729
2-amino-N-[2-(azetidin-3-yl)pyrazol-3-yl]pent-4-enamide
CID 165474812
3-amino-N-[2-(azetidin-3-yl)pyrazol-3-yl]hexanamide
CID 165484929
N-(2-aminoethyl)-N'-[2-(azetidin-3-yl)pyrazol-3-yl]oxamide
CID 165474686
N-[2-(azetidin-3-yl)pyrazol-3-yl]-1-(methylamino)cyclopropane-1-carboxamide
CID 165483514
1-[2-(azetidin-3-yl)pyrazol-3-yl]-3-(1-methoxypropan-2-yl)thiourea
CID 165474040
2-(azetidin-3-ylidene)-N-[2-(azetidin-3-yl)pyrazol-3-yl]propanamide
CID 165484838
N-[2-(azetidin-3-yl)pyrazol-3-yl]piperidine-4-carboxamide
CID 165484845
(3R)-N-[2-(azetidin-3-yl)pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 165482654
N-[2-(azetidin-3-yl)pyrazol-3-yl]piperazine-2-carboxamide
CID 165474818

Frequently Asked Questions

What is the IUPAC name of N-[2-(azetidin-3-yl)pyrazol-3-yl]-2-carbamothioylbutanamide?
The IUPAC name of N-[2-(azetidin-3-yl)pyrazol-3-yl]-2-carbamothioylbutanamide (CID 165474032) is N-[2-(azetidin-3-yl)pyrazol-3-yl]-2-carbamothioylbutanamide.
What is the SMILES notation for N-[2-(azetidin-3-yl)pyrazol-3-yl]-2-carbamothioylbutanamide?
The canonical SMILES for N-[2-(azetidin-3-yl)pyrazol-3-yl]-2-carbamothioylbutanamide is CCC(C(=O)Nc1ccnn1C1CNC1)C(N)=S.
What is the InChIKey of N-[2-(azetidin-3-yl)pyrazol-3-yl]-2-carbamothioylbutanamide?
The InChIKey is NXPRYWKAERJLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-2-8(10(12)18)11(17)15-9-3-4-14-16(9)7-5-13-6-7/h3-4,7-8,13H,2,5-6H2,1H3,(H2,12,18)(H,15,17).
What are the key properties of N-[2-(azetidin-3-yl)pyrazol-3-yl]-2-carbamothioylbutanamide?
N-[2-(azetidin-3-yl)pyrazol-3-yl]-2-carbamothioylbutanamide has a molecular weight of 267.36 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azetidin-3-yl)pyrazol-3-yl]-2-carbamothioylbutanamide is sourced from PubChem (CID 165474032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).