N-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide

C12H18N2O2S2 — CID 18277727

IUPACN-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)NC1CCSC1=O)C1CCCCC1
InChIInChI=1S/C12H18N2O2S2/c15-10(8-4-2-1-3-5-8)14-12(17)13-9-6-7-18-11(9)16/h8-9H,1-7H2,(H2,13,14,15,17)
InChIKeyRVFISDZOILOKLU-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.59
Rot. Bonds2

About N-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide

N-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide (PubChem CID 18277727) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is N-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide
PubChem CID18277727
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC NameN-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)NC1CCSC1=O)C1CCCCC1
InChIInChI=1S/C12H18N2O2S2/c15-10(8-4-2-1-3-5-8)14-12(17)13-9-6-7-18-11(9)16/h8-9H,1-7H2,(H2,13,14,15,17)
InChIKeyRVFISDZOILOKLU-UHFFFAOYSA-N
XLogP1.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide (CID 18277727) is N-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide is O=C(NC(=S)NC1CCSC1=O)C1CCCCC1.
What is the InChIKey of N-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide?
The InChIKey is RVFISDZOILOKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c15-10(8-4-2-1-3-5-8)14-12(17)13-9-6-7-18-11(9)16/h8-9H,1-7H2,(H2,13,14,15,17).
What are the key properties of N-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide?
N-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide has a molecular weight of 286.42 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 18277727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).