2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide

C11H20F2N2OS — CID 115407190

IUPAC2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NCC(F)F)C(N)=S
InChIInChI=1S/C11H20F2N2OS/c1-3-5-11(6-4-2,9(14)17)10(16)15-7-8(12)13/h8H,3-7H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyKYPUSUSVZDOHMK-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.24
Rot. Bonds8

About 2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide

2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide (PubChem CID 115407190) has the molecular formula C11H20F2N2OS and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide
PubChem CID115407190
Molecular FormulaC11H20F2N2OS
Molecular Weight266.36 g/mol
Exact Mass266.13
IUPAC Name2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NCC(F)F)C(N)=S
InChIInChI=1S/C11H20F2N2OS/c1-3-5-11(6-4-2,9(14)17)10(16)15-7-8(12)13/h8H,3-7H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyKYPUSUSVZDOHMK-UHFFFAOYSA-N
XLogP2.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.24
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 2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide?
The IUPAC name of 2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide (CID 115407190) is 2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide.
What is the SMILES notation for 2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide?
The canonical SMILES for 2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide is CCCC(CCC)(C(=O)NCC(F)F)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide?
The InChIKey is KYPUSUSVZDOHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2OS/c1-3-5-11(6-4-2,9(14)17)10(16)15-7-8(12)13/h8H,3-7H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of 2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide?
2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide has a molecular weight of 266.36 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(2,2-difluoroethyl)-2-propylpentanamide is sourced from PubChem (CID 115407190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).