1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea

C17H8F12N2OS — CID 90939077

IUPAC1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H8F12N2OS/c18-14(19,20)7-1-8(15(21,22)23)4-11(3-7)30-13(32)31(33)12-5-9(16(24,25)26)2-10(6-12)17(27,28)29/h1-6,33H,(H,30,32)
InChIKeyXORWXWLOGFKKMO-UHFFFAOYSA-N
MW516.31 g/mol
LogP7.65
Rot. Bonds2

About 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea

1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea (PubChem CID 90939077) has the molecular formula C17H8F12N2OS and a molecular weight of 516.31 g/mol. Its IUPAC name is 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea.

Molecular Properties

Compound Name1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea
PubChem CID90939077
Molecular FormulaC17H8F12N2OS
Molecular Weight516.31 g/mol
Exact Mass516.02
IUPAC Name1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H8F12N2OS/c18-14(19,20)7-1-8(15(21,22)23)4-11(3-7)30-13(32)31(33)12-5-9(16(24,25)26)2-10(6-12)17(27,28)29/h1-6,33H,(H,30,32)
InChIKeyXORWXWLOGFKKMO-UHFFFAOYSA-N
XLogP7.65
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.31
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 127585442
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea
CID 87507304
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea
CID 87616234
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea
CID 87399458
1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea
CID 138738964
N'-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)phenyl]oxamide
CID 108529062
1-(5-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[4-(trifluoromethyl)phenyl]urea
CID 87656350
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 108897036
N-[3,5-bis(trifluoromethyl)phenyl]-4-iodobenzamide
CID 94844570
N-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline
CID 102421192
N-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 162733829

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea?
The IUPAC name of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea (CID 90939077) is 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea.
What is the SMILES notation for 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea?
The canonical SMILES for 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea?
The InChIKey is XORWXWLOGFKKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F12N2OS/c18-14(19,20)7-1-8(15(21,22)23)4-11(3-7)30-13(32)31(33)12-5-9(16(24,25)26)2-10(6-12)17(27,28)29/h1-6,33H,(H,30,32).
What are the key properties of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea?
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea has a molecular weight of 516.31 g/mol, XLogP of 7.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea is sourced from PubChem (CID 90939077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).