1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide

C14H26N2OS — CID 80589555

IUPAC1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide
SMILESCCCCCCC(C)NC(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C14H26N2OS/c1-3-4-5-6-8-11(2)16-13(17)14(12(15)18)9-7-10-14/h11H,3-10H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyRKKXMJOSVJJNQM-UHFFFAOYSA-N
MW270.44 g/mol
LogP2.92
Rot. Bonds8

About 1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide

1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide (PubChem CID 80589555) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is 1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide
PubChem CID80589555
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide
SMILESCCCCCCC(C)NC(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C14H26N2OS/c1-3-4-5-6-8-11(2)16-13(17)14(12(15)18)9-7-10-14/h11H,3-10H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyRKKXMJOSVJJNQM-UHFFFAOYSA-N
XLogP2.92
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide
CID 80589844
1-carbamothioyl-N-[5-(diethylamino)pentan-2-yl]cyclobutane-1-carboxamide
CID 80592085
1-(aminomethyl)-N-octan-2-ylcyclobutane-1-carboxamide
CID 80587125
1-amino-N-heptan-2-ylcyclobutane-1-carboxamide
CID 81179948
1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide
CID 106023670
N-[(2R)-heptan-2-yl]-1-methylcyclopentane-1-carboxamide
CID 97027522
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-octan-2-ylcyclobutane-1-carboxamide
CID 80597541
1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide
CID 80592713
1-carbamothioyl-N-(3-ethylpentan-2-yl)cyclohexane-1-carboxamide
CID 63836744
tetradecan-2-ylthiourea
CID 21132755
N-heptan-2-yladamantane-1-carboxamide
CID 4093732
1-carbamothioyl-N-pentylcyclopropane-1-carboxamide
CID 80592483

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide (CID 80589555) is 1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide is CCCCCCC(C)NC(=O)C1(C(N)=S)CCC1.
What is the InChIKey of 1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide?
The InChIKey is RKKXMJOSVJJNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-3-4-5-6-8-11(2)16-13(17)14(12(15)18)9-7-10-14/h11H,3-10H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide?
1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide has a molecular weight of 270.44 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide is sourced from PubChem (CID 80589555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).