1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea

C16H9BrF6N6OS — CID 87441970

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea
SMILESO=C(Nc1ccc(Br)cc1-c1nn[nH]n1)N(S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H9BrF6N6OS/c17-9-1-2-12(11(6-9)13-25-27-28-26-13)24-14(30)29(31)10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6,31H,(H,24,30)(H,25,26,27,28)
InChIKeyINUWVRQTGBDGFA-UHFFFAOYSA-N
MW527.25 g/mol
LogP5.55
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea (PubChem CID 87441970) has the molecular formula C16H9BrF6N6OS and a molecular weight of 527.25 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea
PubChem CID87441970
Molecular FormulaC16H9BrF6N6OS
Molecular Weight527.25 g/mol
Exact Mass525.96
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea
SMILESO=C(Nc1ccc(Br)cc1-c1nn[nH]n1)N(S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H9BrF6N6OS/c17-9-1-2-12(11(6-9)13-25-27-28-26-13)24-14(30)29(31)10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6,31H,(H,24,30)(H,25,26,27,28)
InChIKeyINUWVRQTGBDGFA-UHFFFAOYSA-N
XLogP5.55
TPSA86.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.25
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

NS3728
CID 71587684
NS 11021
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NS-3623
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Endovion
CID 10005966
NS5806
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N-[3,5-bis(trifluoromethyl)-phenyl]-N-[4-bromo-2-(1h-tetrazol-5-yl)-phenyl] urea
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1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]urea
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1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea
CID 9848616
1-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
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Unii-4P8laf78C2
CID 10161765

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea (CID 87441970) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea is O=C(Nc1ccc(Br)cc1-c1nn[nH]n1)N(S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea?
The InChIKey is INUWVRQTGBDGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF6N6OS/c17-9-1-2-12(11(6-9)13-25-27-28-26-13)24-14(30)29(31)10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6,31H,(H,24,30)(H,25,26,27,28).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea has a molecular weight of 527.25 g/mol, XLogP of 5.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea is sourced from PubChem (CID 87441970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).