N-[(1,1-dioxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide

C12H20N2O3S2 — CID 18281578

IUPACN-[(1,1-dioxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)NC1CCS(=O)(=O)C1)C1CCCCC1
InChIInChI=1S/C12H20N2O3S2/c15-11(9-4-2-1-3-5-9)14-12(18)13-10-6-7-19(16,17)8-10/h9-10H,1-8H2,(H2,13,14,15,18)
InChIKeyFFQAHLPBLNHMKN-UHFFFAOYSA-N
MW304.44 g/mol
LogP0.74
Rot. Bonds2

About N-[(1,1-dioxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide

N-[(1,1-dioxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide (PubChem CID 18281578) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide
PubChem CID18281578
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC NameN-[(1,1-dioxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)NC1CCS(=O)(=O)C1)C1CCCCC1
InChIInChI=1S/C12H20N2O3S2/c15-11(9-4-2-1-3-5-9)14-12(18)13-10-6-7-19(16,17)8-10/h9-10H,1-8H2,(H2,13,14,15,18)
InChIKeyFFQAHLPBLNHMKN-UHFFFAOYSA-N
XLogP0.74
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide (CID 18281578) is N-[(1,1-dioxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide is O=C(NC(=S)NC1CCS(=O)(=O)C1)C1CCCCC1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide?
The InChIKey is FFQAHLPBLNHMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S2/c15-11(9-4-2-1-3-5-9)14-12(18)13-10-6-7-19(16,17)8-10/h9-10H,1-8H2,(H2,13,14,15,18).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide?
N-[(1,1-dioxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide has a molecular weight of 304.44 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 18281578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).