1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea

C9H8BrN5S — CID 3057102

IUPAC1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
SMILESS=C(Nc1cccc(Br)c1)Nc1ncn[nH]1
InChIInChI=1S/C9H8BrN5S/c10-6-2-1-3-7(4-6)13-9(16)14-8-11-5-12-15-8/h1-5H,(H3,11,12,13,14,15,16)
InChIKeyGIEDKLOFTJWEST-UHFFFAOYSA-N
MW298.17 g/mol
LogP2.38
Rot. Bonds2

About 1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea

1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea (PubChem CID 3057102) has the molecular formula C9H8BrN5S and a molecular weight of 298.17 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
PubChem CID3057102
Molecular FormulaC9H8BrN5S
Molecular Weight298.17 g/mol
Exact Mass296.97
IUPAC Name1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
SMILESS=C(Nc1cccc(Br)c1)Nc1ncn[nH]1
InChIInChI=1S/C9H8BrN5S/c10-6-2-1-3-7(4-6)13-9(16)14-8-11-5-12-15-8/h1-5H,(H3,11,12,13,14,15,16)
InChIKeyGIEDKLOFTJWEST-UHFFFAOYSA-N
XLogP2.38
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 18807513
N-(4-bromo-2-chlorophenyl)-N'-4H-1,2,4-triazol-4-ylthiourea
CID 2209316
3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide
CID 3616182
1-phenyl-3-(4H-1,2,4-triazol-4-yl)thiourea
CID 840574
ST51012544
CID 5209743
[(2-Fluorophenyl)amino](1,2,4-triazol-4-ylamino)methane-1-thione
CID 8655634
N-phenyl-1H-1,2,4-triazol-5-amine
CID 307865
[(2-fluorophenyl)amino](1H-1,2,4-triazol-3-ylamino)methane-1-thione
CID 4243254
1-(Anilinothioformyl)-5-amino-1,2,4-triazole
CID 10846527
1-(4-fluorophenyl)-3-(4H-1,2,4-triazol-3-yl)thiourea
CID 24215573
1-(2-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
CID 70682320
1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
CID 70682321

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea (CID 3057102) is 1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea is S=C(Nc1cccc(Br)c1)Nc1ncn[nH]1.
What is the InChIKey of 1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
The InChIKey is GIEDKLOFTJWEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN5S/c10-6-2-1-3-7(4-6)13-9(16)14-8-11-5-12-15-8/h1-5H,(H3,11,12,13,14,15,16).
What are the key properties of 1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea has a molecular weight of 298.17 g/mol, XLogP of 2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea is sourced from PubChem (CID 3057102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).