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

C12H20N2O3S2 — CID 42546177

IUPACN-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)N[C@@H]1CCS(=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)/t10-/m1/s1
InChIKeyFFQAHLPBLNHMKN-SNVBAGLBSA-N
MW304.44 g/mol
LogP0.74
Rot. Bonds2

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

N-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide (PubChem CID 42546177) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is N-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
PubChem CID42546177
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC NameN-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)N[C@@H]1CCS(=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)/t10-/m1/s1
InChIKeyFFQAHLPBLNHMKN-SNVBAGLBSA-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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Related Compounds

1-Cyclohexanecarbonyl-3-(1,1-dioxo-1lambda6-thiolan-3-yl)thiourea
CID 18281578
N-(1-adamantylcarbonyl)-N'-(1,1-dioxidotetrahydro-3-thienyl)thiourea
CID 4626251
N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]adamantane-1-carboxamide
CID 7123577
N-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioyl]adamantane-1-carboxamide
CID 7123579
N-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide
CID 18277727
N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
CID 42473112
N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
CID 42473113
N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
CID 42546178
N-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide
CID 43076138

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide (CID 42546177) is N-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide is O=C(NC(=S)N[C@@H]1CCS(=O)(=O)C1)C1CCCCC1.
What is the InChIKey of N-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide?
The InChIKey is FFQAHLPBLNHMKN-SNVBAGLBSA-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)/t10-/m1/s1.
What are the key properties of N-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide?
N-[[(3R)-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-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 42546177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).