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

C16H9BrF6N6S — CID 24825677

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)Nc2ccc(Br)cc2-c2nn[nH]n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H9BrF6N6S/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
InChIKeyMDKAFDIKYQMOMF-UHFFFAOYSA-N
MW511.25 g/mol
LogP5.48
Rot. Bonds3

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea (PubChem CID 24825677) has the molecular formula C16H9BrF6N6S and a molecular weight of 511.25 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea
PubChem CID24825677
Molecular FormulaC16H9BrF6N6S
Molecular Weight511.25 g/mol
Exact Mass509.97
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)Nc2ccc(Br)cc2-c2nn[nH]n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H9BrF6N6S/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
InChIKeyMDKAFDIKYQMOMF-UHFFFAOYSA-N
XLogP5.48
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.25
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

NS3728
CID 71587684
NS-3623
CID 9954236
Endovion
CID 10005966
NS5806
CID 11642685
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea
CID 87441970
N-[3,5-bis(trifluoromethyl)-phenyl]-N-[4-bromo-2-(1h-tetrazol-5-yl)-phenyl] urea
CID 129852146
1-(3,5-Bis(trifluoromethyl)phenyl)-3-(4-bromo-2-(2-methyl-2h-tetrazol-5-yl)phenyl)thiourea
CID 129847630
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
CID 9984283
1-[4-bromo-2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 10224359
1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-(2-fluorophenyl)urea
CID 10339529
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-5-(2H-tetrazol-5-yl)phenyl]urea
CID 10345661

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea (CID 24825677) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea is FC(F)(F)c1cc(NC(=S)Nc2ccc(Br)cc2-c2nn[nH]n2)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]thiourea?
The InChIKey is MDKAFDIKYQMOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF6N6S/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea has a molecular weight of 511.25 g/mol, XLogP of 5.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 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]thiourea is sourced from PubChem (CID 24825677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).