1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea

C16H12F6N2OS — CID 167215326

IUPAC1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F6N2OS/c17-15(18,19)11-4-6-13(7-5-11)26-24-14(25)23-9-10-2-1-3-12(8-10)16(20,21)22/h1-8H,9H2,(H2,23,24,25)
InChIKeyBNSPMQTYROBRBR-UHFFFAOYSA-N
MW394.34 g/mol
LogP5.23
Rot. Bonds4

About 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea

1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea (PubChem CID 167215326) has the molecular formula C16H12F6N2OS and a molecular weight of 394.34 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea
PubChem CID167215326
Molecular FormulaC16H12F6N2OS
Molecular Weight394.34 g/mol
Exact Mass394.06
IUPAC Name1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F6N2OS/c17-15(18,19)11-4-6-13(7-5-11)26-24-14(25)23-9-10-2-1-3-12(8-10)16(20,21)22/h1-8H,9H2,(H2,23,24,25)
InChIKeyBNSPMQTYROBRBR-UHFFFAOYSA-N
XLogP5.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 26241577
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CID 62671146
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide
CID 36505459
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
CID 61180903
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 38949105
(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 28880698
4-sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 107020234
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 117235419
3-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100765319
2-amino-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 61265568

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea (CID 167215326) is 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea is O=C(NCc1cccc(C(F)(F)F)c1)NSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea?
The InChIKey is BNSPMQTYROBRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2OS/c17-15(18,19)11-4-6-13(7-5-11)26-24-14(25)23-9-10-2-1-3-12(8-10)16(20,21)22/h1-8H,9H2,(H2,23,24,25).
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea?
1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea has a molecular weight of 394.34 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea is sourced from PubChem (CID 167215326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).