2-carbamothioyl-N,2-dimethyl-N-(3,3,3-trifluoropropyl)butanamide

C10H17F3N2OS — CID 114292380

IUPAC2-carbamothioyl-N,2-dimethyl-N-(3,3,3-trifluoropropyl)butanamide
SMILESCCC(C)(C(=O)N(C)CCC(F)(F)F)C(N)=S
InChIInChI=1S/C10H17F3N2OS/c1-4-9(2,7(14)17)8(16)15(3)6-5-10(11,12)13/h4-6H2,1-3H3,(H2,14,17)
InChIKeyKEOZPDKCLLLZCF-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.10
Rot. Bonds5

About 2-carbamothioyl-N,2-dimethyl-N-(3,3,3-trifluoropropyl)butanamide

2-carbamothioyl-N,2-dimethyl-N-(3,3,3-trifluoropropyl)butanamide (PubChem CID 114292380) has the molecular formula C10H17F3N2OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-carbamothioyl-N,2-dimethyl-N-(3,3,3-trifluoropropyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-N,2-dimethyl-N-(3,3,3-trifluoropropyl)butanamide
PubChem CID114292380
Molecular FormulaC10H17F3N2OS
Molecular Weight270.32 g/mol
Exact Mass270.10
IUPAC Name2-carbamothioyl-N,2-dimethyl-N-(3,3,3-trifluoropropyl)butanamide
SMILESCCC(C)(C(=O)N(C)CCC(F)(F)F)C(N)=S
InChIInChI=1S/C10H17F3N2OS/c1-4-9(2,7(14)17)8(16)15(3)6-5-10(11,12)13/h4-6H2,1-3H3,(H2,14,17)
InChIKeyKEOZPDKCLLLZCF-UHFFFAOYSA-N
XLogP2.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
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-dimethyl-N-(3,3,3-trifluoropropyl)butanamide?
The IUPAC name of 2-carbamothioyl-N,2-dimethyl-N-(3,3,3-trifluoropropyl)butanamide (CID 114292380) is 2-carbamothioyl-N,2-dimethyl-N-(3,3,3-trifluoropropyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-N,2-dimethyl-N-(3,3,3-trifluoropropyl)butanamide?
The canonical SMILES for 2-carbamothioyl-N,2-dimethyl-N-(3,3,3-trifluoropropyl)butanamide is CCC(C)(C(=O)N(C)CCC(F)(F)F)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N,2-dimethyl-N-(3,3,3-trifluoropropyl)butanamide?
The InChIKey is KEOZPDKCLLLZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2OS/c1-4-9(2,7(14)17)8(16)15(3)6-5-10(11,12)13/h4-6H2,1-3H3,(H2,14,17).
What are the key properties of 2-carbamothioyl-N,2-dimethyl-N-(3,3,3-trifluoropropyl)butanamide?
2-carbamothioyl-N,2-dimethyl-N-(3,3,3-trifluoropropyl)butanamide has a molecular weight of 270.32 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N,2-dimethyl-N-(3,3,3-trifluoropropyl)butanamide is sourced from PubChem (CID 114292380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).