N-[(cyclohexanecarbonylamino)carbamothioyl]-3-methylbutanamide

C13H23N3O2S — CID 4923133

IUPACN-[(cyclohexanecarbonylamino)carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)NNC(=O)C1CCCCC1
InChIInChI=1S/C13H23N3O2S/c1-9(2)8-11(17)14-13(19)16-15-12(18)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H,15,18)(H2,14,16,17,19)
InChIKeyHFTUKGXYPWMMPB-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.63
Rot. Bonds3

About N-[(cyclohexanecarbonylamino)carbamothioyl]-3-methylbutanamide

N-[(cyclohexanecarbonylamino)carbamothioyl]-3-methylbutanamide (PubChem CID 4923133) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[(cyclohexanecarbonylamino)carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(cyclohexanecarbonylamino)carbamothioyl]-3-methylbutanamide
PubChem CID4923133
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-[(cyclohexanecarbonylamino)carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)NNC(=O)C1CCCCC1
InChIInChI=1S/C13H23N3O2S/c1-9(2)8-11(17)14-13(19)16-15-12(18)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H,15,18)(H2,14,16,17,19)
InChIKeyHFTUKGXYPWMMPB-UHFFFAOYSA-N
XLogP1.63
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of N-[(cyclohexanecarbonylamino)carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[(cyclohexanecarbonylamino)carbamothioyl]-3-methylbutanamide (CID 4923133) is N-[(cyclohexanecarbonylamino)carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[(cyclohexanecarbonylamino)carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[(cyclohexanecarbonylamino)carbamothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)NNC(=O)C1CCCCC1.
What is the InChIKey of N-[(cyclohexanecarbonylamino)carbamothioyl]-3-methylbutanamide?
The InChIKey is HFTUKGXYPWMMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-9(2)8-11(17)14-13(19)16-15-12(18)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H,15,18)(H2,14,16,17,19).
What are the key properties of N-[(cyclohexanecarbonylamino)carbamothioyl]-3-methylbutanamide?
N-[(cyclohexanecarbonylamino)carbamothioyl]-3-methylbutanamide has a molecular weight of 285.41 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(cyclohexanecarbonylamino)carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 4923133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).