4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide

C12H13F3N2O2S — CID 107479787

IUPAC4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESNC(=S)c1ccc(C(=O)N(CCO)CC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2S/c13-12(14,15)7-17(5-6-18)11(19)9-3-1-8(2-4-9)10(16)20/h1-4,18H,5-7H2,(H2,16,20)
InChIKeyBJCUPLRCGZGSTH-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.32
Rot. Bonds5

About 4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide

4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 107479787) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is 4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID107479787
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC Name4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESNC(=S)c1ccc(C(=O)N(CCO)CC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2S/c13-12(14,15)7-17(5-6-18)11(19)9-3-1-8(2-4-9)10(16)20/h1-4,18H,5-7H2,(H2,16,20)
InChIKeyBJCUPLRCGZGSTH-UHFFFAOYSA-N
XLogP1.32
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54904763
4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55009098
5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 107479775
3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 103957675
4-butyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 103915592
6-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 66462930
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide
CID 103857432
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 103857359
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 103857357
4-bromo-3-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 81308078
6-(dimethylamino)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 103857272
2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide
CID 63591239

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide (CID 107479787) is 4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide is NC(=S)c1ccc(C(=O)N(CCO)CC(F)(F)F)cc1.
What is the InChIKey of 4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is BJCUPLRCGZGSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c13-12(14,15)7-17(5-6-18)11(19)9-3-1-8(2-4-9)10(16)20/h1-4,18H,5-7H2,(H2,16,20).
What are the key properties of 4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide?
4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 306.31 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 107479787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).