1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide

C12H22N2OS — CID 80589844

IUPAC1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide
SMILESCCCCC(C)NC(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C12H22N2OS/c1-3-4-6-9(2)14-11(15)12(10(13)16)7-5-8-12/h9H,3-8H2,1-2H3,(H2,13,16)(H,14,15)
InChIKeyWRHPNBHDJCXGQS-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.14
Rot. Bonds6

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

1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide (PubChem CID 80589844) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide
PubChem CID80589844
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide
SMILESCCCCC(C)NC(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C12H22N2OS/c1-3-4-6-9(2)14-11(15)12(10(13)16)7-5-8-12/h9H,3-8H2,1-2H3,(H2,13,16)(H,14,15)
InChIKeyWRHPNBHDJCXGQS-UHFFFAOYSA-N
XLogP2.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.14
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

1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide
CID 80589555
1-carbamothioyl-N-[5-(diethylamino)pentan-2-yl]cyclobutane-1-carboxamide
CID 80592085
1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide
CID 106023670
1-amino-N-heptan-2-ylcyclobutane-1-carboxamide
CID 81179948
1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide
CID 80592713
1-carbamothioyl-N-(3-ethylpentan-2-yl)cyclohexane-1-carboxamide
CID 63836744
1-carbamothioyl-N-(3-methylbutan-2-yl)cyclopropane-1-carboxamide
CID 80592521
1-(aminomethyl)-N-octan-2-ylcyclobutane-1-carboxamide
CID 80587125
methyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate
CID 80589000
1-carbamothioyl-N-(1-thiophen-3-ylpropan-2-yl)cyclobutane-1-carboxamide
CID 80588942
1-carbamothioyl-N-(1-thiophen-2-ylbutyl)cyclobutane-1-carboxamide
CID 80589308
1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide
CID 104828379

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide (CID 80589844) is 1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide is CCCCC(C)NC(=O)C1(C(N)=S)CCC1.
What is the InChIKey of 1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide?
The InChIKey is WRHPNBHDJCXGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-3-4-6-9(2)14-11(15)12(10(13)16)7-5-8-12/h9H,3-8H2,1-2H3,(H2,13,16)(H,14,15).
What are the key properties of 1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide?
1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide has a molecular weight of 242.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide is sourced from PubChem (CID 80589844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).