1-carbamothioyl-N-(oxan-3-yl)cycloheptane-1-carboxamide

C14H24N2O2S — CID 55191097

IUPAC1-carbamothioyl-N-(oxan-3-yl)cycloheptane-1-carboxamide
SMILESNC(=S)C1(C(=O)NC2CCCOC2)CCCCCC1
InChIInChI=1S/C14H24N2O2S/c15-12(19)14(7-3-1-2-4-8-14)13(17)16-11-6-5-9-18-10-11/h11H,1-10H2,(H2,15,19)(H,16,17)
InChIKeyVGNSVJCHZFVYGD-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.91
Rot. Bonds3

About 1-carbamothioyl-N-(oxan-3-yl)cycloheptane-1-carboxamide

1-carbamothioyl-N-(oxan-3-yl)cycloheptane-1-carboxamide (PubChem CID 55191097) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 1-carbamothioyl-N-(oxan-3-yl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(oxan-3-yl)cycloheptane-1-carboxamide
PubChem CID55191097
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Name1-carbamothioyl-N-(oxan-3-yl)cycloheptane-1-carboxamide
SMILESNC(=S)C1(C(=O)NC2CCCOC2)CCCCCC1
InChIInChI=1S/C14H24N2O2S/c15-12(19)14(7-3-1-2-4-8-14)13(17)16-11-6-5-9-18-10-11/h11H,1-10H2,(H2,15,19)(H,16,17)
InChIKeyVGNSVJCHZFVYGD-UHFFFAOYSA-N
XLogP1.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.91
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 1-carbamothioyl-N-(oxan-3-yl)cycloheptane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(oxan-3-yl)cycloheptane-1-carboxamide (CID 55191097) is 1-carbamothioyl-N-(oxan-3-yl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(oxan-3-yl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(oxan-3-yl)cycloheptane-1-carboxamide is NC(=S)C1(C(=O)NC2CCCOC2)CCCCCC1.
What is the InChIKey of 1-carbamothioyl-N-(oxan-3-yl)cycloheptane-1-carboxamide?
The InChIKey is VGNSVJCHZFVYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c15-12(19)14(7-3-1-2-4-8-14)13(17)16-11-6-5-9-18-10-11/h11H,1-10H2,(H2,15,19)(H,16,17).
What are the key properties of 1-carbamothioyl-N-(oxan-3-yl)cycloheptane-1-carboxamide?
1-carbamothioyl-N-(oxan-3-yl)cycloheptane-1-carboxamide has a molecular weight of 284.43 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(oxan-3-yl)cycloheptane-1-carboxamide is sourced from PubChem (CID 55191097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).