1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide

C11H16N4OS — CID 80589727

IUPAC1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCc2cn[nH]c2)(C(N)=S)C1
InChIInChI=1S/C11H16N4OS/c1-7-2-11(3-7,9(12)17)10(16)13-4-8-5-14-15-6-8/h5-7H,2-4H2,1H3,(H2,12,17)(H,13,16)(H,14,15)
InChIKeyAATCQHLQTMGYRW-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.73
Rot. Bonds4

About 1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide

1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide (PubChem CID 80589727) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide
PubChem CID80589727
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCc2cn[nH]c2)(C(N)=S)C1
InChIInChI=1S/C11H16N4OS/c1-7-2-11(3-7,9(12)17)10(16)13-4-8-5-14-15-6-8/h5-7H,2-4H2,1H3,(H2,12,17)(H,13,16)(H,14,15)
InChIKeyAATCQHLQTMGYRW-UHFFFAOYSA-N
XLogP0.73
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(N'-hydroxycarbamimidoyl)-N-(1H-pyrazol-4-ylmethyl)cyclopropane-1-carboxamide
CID 80596873
1-carbamothioyl-3-methyl-N-[(4-methyl-3-pyridinyl)methyl]cyclobutane-1-carboxamide
CID 114956193
2-methyl-N-(1H-pyrazol-4-ylmethyl)cyclopropane-1-carboxamide
CID 60736218
1-carbamothioyl-N-[(2-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide
CID 80592963
1-(aminomethyl)-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide
CID 80588239
1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide
CID 80589204
4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54982080
ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate
CID 80590232
1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide
CID 107588762
N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 114162224
1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide
CID 80591455
2-methyl-N-(1H-pyrazol-4-ylmethyl)piperidine-2-carboxamide
CID 104596520

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide (CID 80589727) is 1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide is CC1CC(C(=O)NCc2cn[nH]c2)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide?
The InChIKey is AATCQHLQTMGYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-7-2-11(3-7,9(12)17)10(16)13-4-8-5-14-15-6-8/h5-7H,2-4H2,1H3,(H2,12,17)(H,13,16)(H,14,15).
What are the key properties of 1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide?
1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide has a molecular weight of 252.34 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80589727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).