N-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide

C12H21N3O2S — CID 17340126

IUPACN-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide
SMILESCCCC(=O)NNC(=S)NC(=O)C1CCCCC1
InChIInChI=1S/C12H21N3O2S/c1-2-6-10(16)14-15-12(18)13-11(17)9-7-4-3-5-8-9/h9H,2-8H2,1H3,(H,14,16)(H2,13,15,17,18)
InChIKeyPLRDAPYLVJSLOW-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.39
Rot. Bonds3

About N-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide

N-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide (PubChem CID 17340126) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is N-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide
PubChem CID17340126
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC NameN-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide
SMILESCCCC(=O)NNC(=S)NC(=O)C1CCCCC1
InChIInChI=1S/C12H21N3O2S/c1-2-6-10(16)14-15-12(18)13-11(17)9-7-4-3-5-8-9/h9H,2-8H2,1H3,(H,14,16)(H2,13,15,17,18)
InChIKeyPLRDAPYLVJSLOW-UHFFFAOYSA-N
XLogP1.39
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-oxo-2-[2-(pentanoylcarbamothioyl)hydrazinyl]ethyl]cyclohexanecarboxamide
CID 4925619
N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide
CID 4507766
N-butanoylcyclopropanecarboxamide
CID 89311157
N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17187694
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide
CID 4507491
N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]cyclohexanecarboxamide
CID 4507619
N-[(hexanoylamino)carbamothioyl]pentanamide
CID 4955659
1-cycloheptylbutan-1-one
CID 54353743
N-propylcyclooctanecarboxamide
CID 65022755
N-cyclooctylbutanamide
CID 4614062
N-[(pyridine-4-carbonylamino)carbamothioyl]cyclohexanecarboxamide
CID 4507490
(3R)-N-pentanoylpiperidine-3-carboxamide
CID 174696640

Frequently Asked Questions

What is the IUPAC name of N-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide (CID 17340126) is N-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide is CCCC(=O)NNC(=S)NC(=O)C1CCCCC1.
What is the InChIKey of N-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide?
The InChIKey is PLRDAPYLVJSLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-2-6-10(16)14-15-12(18)13-11(17)9-7-4-3-5-8-9/h9H,2-8H2,1H3,(H,14,16)(H2,13,15,17,18).
What are the key properties of N-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide?
N-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide has a molecular weight of 271.39 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 17340126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).