1-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide

C12H20N2O2S — CID 80713601

IUPAC1-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide
SMILESNC(=S)C1(C(=O)NC2CCOC2)CCCCC1
InChIInChI=1S/C12H20N2O2S/c13-10(17)12(5-2-1-3-6-12)11(15)14-9-4-7-16-8-9/h9H,1-8H2,(H2,13,17)(H,14,15)
InChIKeyYTATWNHLRRDADV-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.13
Rot. Bonds3

About 1-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide

1-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide (PubChem CID 80713601) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide
PubChem CID80713601
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide
SMILESNC(=S)C1(C(=O)NC2CCOC2)CCCCC1
InChIInChI=1S/C12H20N2O2S/c13-10(17)12(5-2-1-3-6-12)11(15)14-9-4-7-16-8-9/h9H,1-8H2,(H2,13,17)(H,14,15)
InChIKeyYTATWNHLRRDADV-UHFFFAOYSA-N
XLogP1.13
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 55038324
CID 55038324
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CID 61829459
CID 61829459
CID 61831512
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CID 61835100
CID 61835100
CID 61835634
CID 61835634
CID 61835701
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CID 61835901

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide (CID 80713601) is 1-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide is NC(=S)C1(C(=O)NC2CCOC2)CCCCC1.
What is the InChIKey of 1-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide?
The InChIKey is YTATWNHLRRDADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c13-10(17)12(5-2-1-3-6-12)11(15)14-9-4-7-16-8-9/h9H,1-8H2,(H2,13,17)(H,14,15).
What are the key properties of 1-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide?
1-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide has a molecular weight of 256.37 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 80713601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).