1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide

C15H28N2OS — CID 107815240

IUPAC1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide
SMILESCCCCC(CC)CNC(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C15H28N2OS/c1-4-6-7-12(5-2)10-17-14(18)15(13(16)19)8-11(3)9-15/h11-12H,4-10H2,1-3H3,(H2,16,19)(H,17,18)
InChIKeyLLECUAHZUSAWNB-UHFFFAOYSA-N
MW284.47 g/mol
LogP3.02
Rot. Bonds8

About 1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide

1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 107815240) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide
PubChem CID107815240
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide
SMILESCCCCC(CC)CNC(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C15H28N2OS/c1-4-6-7-12(5-2)10-17-14(18)15(13(16)19)8-11(3)9-15/h11-12H,4-10H2,1-3H3,(H2,16,19)(H,17,18)
InChIKeyLLECUAHZUSAWNB-UHFFFAOYSA-N
XLogP3.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 53.02
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

2-carbamothioyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 61875088
2-carbamothioyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide
CID 63227386
1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide
CID 80591455
1-carbamothioyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 80592299
1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutan-2-yl)cyclobutane-1-carboxamide
CID 105933748
2-carbamothioyl-2-propyl-N-(4,4,4-trifluorobutan-2-yl)pentanamide
CID 105933759
2-carbamothioyl-2-propyl-N-(2,2,3,3-tetrafluoropropyl)pentanamide
CID 106292835
1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide
CID 115407189
2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide
CID 115407190
1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide
CID 115519802
2-carbamothioyl-2-propyl-N-(4,4,4-trifluorobutyl)pentanamide
CID 115519804
1-carbamothioyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide
CID 115519820

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide (CID 107815240) is 1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide is CCCCC(CC)CNC(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is LLECUAHZUSAWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-4-6-7-12(5-2)10-17-14(18)15(13(16)19)8-11(3)9-15/h11-12H,4-10H2,1-3H3,(H2,16,19)(H,17,18).
What are the key properties of 1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide?
1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 284.47 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 107815240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).