N-(1-carbamothioylcyclohexyl)thiane-2-carboxamide

C13H22N2OS2 — CID 80593957

IUPACN-(1-carbamothioylcyclohexyl)thiane-2-carboxamide
SMILESNC(=S)C1(NC(=O)C2CCCCS2)CCCCC1
InChIInChI=1S/C13H22N2OS2/c14-12(17)13(7-3-1-4-8-13)15-11(16)10-6-2-5-9-18-10/h10H,1-9H2,(H2,14,17)(H,15,16)
InChIKeyKDLIKQLBHQHFMK-UHFFFAOYSA-N
MW286.47 g/mol
LogP2.38
Rot. Bonds3

About N-(1-carbamothioylcyclohexyl)thiane-2-carboxamide

N-(1-carbamothioylcyclohexyl)thiane-2-carboxamide (PubChem CID 80593957) has the molecular formula C13H22N2OS2 and a molecular weight of 286.47 g/mol. Its IUPAC name is N-(1-carbamothioylcyclohexyl)thiane-2-carboxamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclohexyl)thiane-2-carboxamide
PubChem CID80593957
Molecular FormulaC13H22N2OS2
Molecular Weight286.47 g/mol
Exact Mass286.12
IUPAC NameN-(1-carbamothioylcyclohexyl)thiane-2-carboxamide
SMILESNC(=S)C1(NC(=O)C2CCCCS2)CCCCC1
InChIInChI=1S/C13H22N2OS2/c14-12(17)13(7-3-1-4-8-13)15-11(16)10-6-2-5-9-18-10/h10H,1-9H2,(H2,14,17)(H,15,16)
InChIKeyKDLIKQLBHQHFMK-UHFFFAOYSA-N
XLogP2.38
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-carbamothioylcyclohexyl)thiane-2-carboxamide?
The IUPAC name of N-(1-carbamothioylcyclohexyl)thiane-2-carboxamide (CID 80593957) is N-(1-carbamothioylcyclohexyl)thiane-2-carboxamide.
What is the SMILES notation for N-(1-carbamothioylcyclohexyl)thiane-2-carboxamide?
The canonical SMILES for N-(1-carbamothioylcyclohexyl)thiane-2-carboxamide is NC(=S)C1(NC(=O)C2CCCCS2)CCCCC1.
What is the InChIKey of N-(1-carbamothioylcyclohexyl)thiane-2-carboxamide?
The InChIKey is KDLIKQLBHQHFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS2/c14-12(17)13(7-3-1-4-8-13)15-11(16)10-6-2-5-9-18-10/h10H,1-9H2,(H2,14,17)(H,15,16).
What are the key properties of N-(1-carbamothioylcyclohexyl)thiane-2-carboxamide?
N-(1-carbamothioylcyclohexyl)thiane-2-carboxamide has a molecular weight of 286.47 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclohexyl)thiane-2-carboxamide is sourced from PubChem (CID 80593957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).