N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoropropanamide

C10H15F3N2OS — CID 61120916

IUPACN-(1-carbamothioylcyclohexyl)-3,3,3-trifluoropropanamide
SMILESNC(=S)C1(NC(=O)CC(F)(F)F)CCCCC1
InChIInChI=1S/C10H15F3N2OS/c11-10(12,13)6-7(16)15-9(8(14)17)4-2-1-3-5-9/h1-6H2,(H2,14,17)(H,15,16)
InChIKeyCWIFQDRSYXNSDJ-UHFFFAOYSA-N
MW268.30 g/mol
LogP2.04
Rot. Bonds3

About N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoropropanamide

N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoropropanamide (PubChem CID 61120916) has the molecular formula C10H15F3N2OS and a molecular weight of 268.30 g/mol. Its IUPAC name is N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclohexyl)-3,3,3-trifluoropropanamide
PubChem CID61120916
Molecular FormulaC10H15F3N2OS
Molecular Weight268.30 g/mol
Exact Mass268.09
IUPAC NameN-(1-carbamothioylcyclohexyl)-3,3,3-trifluoropropanamide
SMILESNC(=S)C1(NC(=O)CC(F)(F)F)CCCCC1
InChIInChI=1S/C10H15F3N2OS/c11-10(12,13)6-7(16)15-9(8(14)17)4-2-1-3-5-9/h1-6H2,(H2,14,17)(H,15,16)
InChIKeyCWIFQDRSYXNSDJ-UHFFFAOYSA-N
XLogP2.04
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoropropanamide (CID 61120916) is N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoropropanamide is NC(=S)C1(NC(=O)CC(F)(F)F)CCCCC1.
What is the InChIKey of N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoropropanamide?
The InChIKey is CWIFQDRSYXNSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2OS/c11-10(12,13)6-7(16)15-9(8(14)17)4-2-1-3-5-9/h1-6H2,(H2,14,17)(H,15,16).
What are the key properties of N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoropropanamide?
N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoropropanamide has a molecular weight of 268.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 61120916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).