1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide

C11H14N4OS — CID 107588762

IUPAC1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2cncnc2)(C(N)=S)C1
InChIInChI=1S/C11H14N4OS/c1-7-2-11(3-7,9(12)17)10(16)15-8-4-13-6-14-5-8/h4-7H,2-3H2,1H3,(H2,12,17)(H,15,16)
InChIKeyQMKMZNHQXXATKV-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.12
Rot. Bonds3

About 1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide

1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide (PubChem CID 107588762) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide
PubChem CID107588762
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2cncnc2)(C(N)=S)C1
InChIInChI=1S/C11H14N4OS/c1-7-2-11(3-7,9(12)17)10(16)15-8-4-13-6-14-5-8/h4-7H,2-3H2,1H3,(H2,12,17)(H,15,16)
InChIKeyQMKMZNHQXXATKV-UHFFFAOYSA-N
XLogP1.12
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide
CID 80592616
1-carbamothioyl-N-[4-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide
CID 80589868
1-carbamothioyl-N-(3,5-dimethoxyphenyl)-3-methylcyclobutane-1-carboxamide
CID 80593032
1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80593033
1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 107589533
1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide
CID 115377619
N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 82756973
1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 107625996
1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide
CID 83078579
1-carbamothioyl-3-methyl-N-[(4-methyl-3-pyridinyl)methyl]cyclobutane-1-carboxamide
CID 114956193
N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 107612177
1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide
CID 80589727

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide (CID 107588762) is 1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide is CC1CC(C(=O)Nc2cncnc2)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide?
The InChIKey is QMKMZNHQXXATKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-7-2-11(3-7,9(12)17)10(16)15-8-4-13-6-14-5-8/h4-7H,2-3H2,1H3,(H2,12,17)(H,15,16).
What are the key properties of 1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide?
1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide has a molecular weight of 250.33 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide is sourced from PubChem (CID 107588762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).