1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide

C13H22N2O2S — CID 114125500

IUPAC1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide
SMILESCC1(CNC(=O)C2(C(N)=S)CCC2)CCOCC1
InChIInChI=1S/C13H22N2O2S/c1-12(5-7-17-8-6-12)9-15-11(16)13(10(14)18)3-2-4-13/h2-9H2,1H3,(H2,14,18)(H,15,16)
InChIKeyPCLSQKWJFDSUPF-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.38
Rot. Bonds4

About 1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide

1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide (PubChem CID 114125500) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide
PubChem CID114125500
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide
SMILESCC1(CNC(=O)C2(C(N)=S)CCC2)CCOCC1
InChIInChI=1S/C13H22N2O2S/c1-12(5-7-17-8-6-12)9-15-11(16)13(10(14)18)3-2-4-13/h2-9H2,1H3,(H2,14,18)(H,15,16)
InChIKeyPCLSQKWJFDSUPF-UHFFFAOYSA-N
XLogP1.38
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-[(1-methylcyclobutyl)methyl]cyclohexane-1-carboxamide
CID 114107998
4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide
CID 105418006
1-amino-N-[(4-methyloxan-4-yl)methyl]cyclopentane-1-carboxamide
CID 103798079
1-carbamothioyl-N-[(3-methoxyoxolan-3-yl)methyl]cyclopropane-1-carboxamide
CID 104761733
4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide
CID 83120652
1-carbamothioyl-N-(2,2-dimethylpropyl)cyclobutane-1-carboxamide
CID 80590145
3-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrolidine-3-carboxamide
CID 113267282
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide
CID 106277374
4-cyano-N-[(1-methylcyclobutyl)methyl]oxane-4-carboxamide
CID 103737393
1-carbamothioyl-N-[2-(dimethylamino)ethyl]cyclobutane-1-carboxamide
CID 80592271
2-amino-N-[(4-methyloxan-4-yl)methyl]butanediamide
CID 103827766
2,2-dimethyl-N-[(4-methyloxan-4-yl)methyl]propanamide
CID 103742498

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide (CID 114125500) is 1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide is CC1(CNC(=O)C2(C(N)=S)CCC2)CCOCC1.
What is the InChIKey of 1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide?
The InChIKey is PCLSQKWJFDSUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-12(5-7-17-8-6-12)9-15-11(16)13(10(14)18)3-2-4-13/h2-9H2,1H3,(H2,14,18)(H,15,16).
What are the key properties of 1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide?
1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide has a molecular weight of 270.40 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 114125500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).