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

C12H18N2O2S2 — CID 42473112

IUPACN-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)N[C@@H]1CCSC1=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)/t9-/m1/s1
InChIKeyRVFISDZOILOKLU-SECBINFHSA-N
MW286.42 g/mol
LogP1.59
Rot. Bonds2

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

N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide (PubChem CID 42473112) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
PubChem CID42473112
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC NameN-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)N[C@@H]1CCSC1=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)/t9-/m1/s1
InChIKeyRVFISDZOILOKLU-SECBINFHSA-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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Related Compounds

1-Cyclohexanecarbonyl-3-(1,1-dioxo-1lambda6-thiolan-3-yl)thiourea
CID 18281578
N-[(2-oxothiolan-3-yl)carbamothioyl]cyclohexanecarboxamide
CID 18277727
N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
CID 42473113
N-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
CID 42546177
N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
CID 42546178

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide (CID 42473112) is N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide is O=C(NC(=S)N[C@@H]1CCSC1=O)C1CCCCC1.
What is the InChIKey of N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide?
The InChIKey is RVFISDZOILOKLU-SECBINFHSA-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)/t9-/m1/s1.
What are the key properties of N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide?
N-[[(3R)-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-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 42473112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).