N-[(cyclohexanecarbonylamino)carbamothioyl]-2-methylpropanamide

C12H21N3O2S — CID 4924000

IUPACN-[(cyclohexanecarbonylamino)carbamothioyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)NNC(=O)C1CCCCC1
InChIInChI=1S/C12H21N3O2S/c1-8(2)10(16)13-12(18)15-14-11(17)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3,(H,14,17)(H2,13,15,16,18)
InChIKeyKXTXMOFWCYMOGC-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.24
Rot. Bonds2

About N-[(cyclohexanecarbonylamino)carbamothioyl]-2-methylpropanamide

N-[(cyclohexanecarbonylamino)carbamothioyl]-2-methylpropanamide (PubChem CID 4924000) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is N-[(cyclohexanecarbonylamino)carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(cyclohexanecarbonylamino)carbamothioyl]-2-methylpropanamide
PubChem CID4924000
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC NameN-[(cyclohexanecarbonylamino)carbamothioyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)NNC(=O)C1CCCCC1
InChIInChI=1S/C12H21N3O2S/c1-8(2)10(16)13-12(18)15-14-11(17)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3,(H,14,17)(H2,13,15,16,18)
InChIKeyKXTXMOFWCYMOGC-UHFFFAOYSA-N
XLogP1.24
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.24
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]-2-methylpropanamide?
The IUPAC name of N-[(cyclohexanecarbonylamino)carbamothioyl]-2-methylpropanamide (CID 4924000) is N-[(cyclohexanecarbonylamino)carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[(cyclohexanecarbonylamino)carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[(cyclohexanecarbonylamino)carbamothioyl]-2-methylpropanamide is CC(C)C(=O)NC(=S)NNC(=O)C1CCCCC1.
What is the InChIKey of N-[(cyclohexanecarbonylamino)carbamothioyl]-2-methylpropanamide?
The InChIKey is KXTXMOFWCYMOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-8(2)10(16)13-12(18)15-14-11(17)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3,(H,14,17)(H2,13,15,16,18).
What are the key properties of N-[(cyclohexanecarbonylamino)carbamothioyl]-2-methylpropanamide?
N-[(cyclohexanecarbonylamino)carbamothioyl]-2-methylpropanamide has a molecular weight of 271.39 g/mol, XLogP of 1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(cyclohexanecarbonylamino)carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 4924000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).