1-amino-3-(2,6-dibromo-4-methylphenyl)thiourea

C8H9Br2N3S — CID 2824626

IUPAC1-amino-3-(2,6-dibromo-4-methylphenyl)thiourea
SMILESCc1cc(Br)c(NC(=S)NN)c(Br)c1
InChIInChI=1S/C8H9Br2N3S/c1-4-2-5(9)7(6(10)3-4)12-8(14)13-11/h2-3H,11H2,1H3,(H2,12,13,14)
InChIKeyQSAJEACJMDHPRZ-UHFFFAOYSA-N
MW339.06 g/mol
LogP2.68
Rot. Bonds1

About 1-amino-3-(2,6-dibromo-4-methylphenyl)thiourea

1-amino-3-(2,6-dibromo-4-methylphenyl)thiourea (PubChem CID 2824626) has the molecular formula C8H9Br2N3S and a molecular weight of 339.06 g/mol. Its IUPAC name is 1-amino-3-(2,6-dibromo-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(2,6-dibromo-4-methylphenyl)thiourea
PubChem CID2824626
Molecular FormulaC8H9Br2N3S
Molecular Weight339.06 g/mol
Exact Mass336.89
IUPAC Name1-amino-3-(2,6-dibromo-4-methylphenyl)thiourea
SMILESCc1cc(Br)c(NC(=S)NN)c(Br)c1
InChIInChI=1S/C8H9Br2N3S/c1-4-2-5(9)7(6(10)3-4)12-8(14)13-11/h2-3H,11H2,1H3,(H2,12,13,14)
InChIKeyQSAJEACJMDHPRZ-UHFFFAOYSA-N
XLogP2.68
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.06
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dibromo-4-fluorophenyl)-1-hydrazinecarbothioamide
CID 2730136
2-Bromo-4-methylphenylthiourea
CID 4011538
4-(4-Bromo-2,6-dimethylphenyl)-3-thiosemicarbazide
CID 2735561
1-Anilino-3-(2,6-dibromo-4-methylphenyl)thiourea
CID 2824628
(2,6-Dibromo-4-methylphenyl)thiourea
CID 2732132
1-(2-Cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea
CID 2824627
O-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate
CID 2824636
N'-(2-Bromo-4-methylphenyl)-N,N-dimethylthiourea
CID 71348141
N-(2-Bromo-4-fluoro-6-methylphenyl)hydrazinecarbothioamide
CID 51000196
1-(2-Bromo-4-fluoro-6-methylphenyl)thiourea
CID 51000197
4-(4-Bromo-5-fluoro-2-methylphenyl)-thiosemicarbazide
CID 51000211
[2,6-Dibromo-4-(trifluoromethyl)phenyl]thiourea
CID 169356103

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2,6-dibromo-4-methylphenyl)thiourea?
The IUPAC name of 1-amino-3-(2,6-dibromo-4-methylphenyl)thiourea (CID 2824626) is 1-amino-3-(2,6-dibromo-4-methylphenyl)thiourea.
What is the SMILES notation for 1-amino-3-(2,6-dibromo-4-methylphenyl)thiourea?
The canonical SMILES for 1-amino-3-(2,6-dibromo-4-methylphenyl)thiourea is Cc1cc(Br)c(NC(=S)NN)c(Br)c1.
What is the InChIKey of 1-amino-3-(2,6-dibromo-4-methylphenyl)thiourea?
The InChIKey is QSAJEACJMDHPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br2N3S/c1-4-2-5(9)7(6(10)3-4)12-8(14)13-11/h2-3H,11H2,1H3,(H2,12,13,14).
What are the key properties of 1-amino-3-(2,6-dibromo-4-methylphenyl)thiourea?
1-amino-3-(2,6-dibromo-4-methylphenyl)thiourea has a molecular weight of 339.06 g/mol, XLogP of 2.68, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,6-dibromo-4-methylphenyl)thiourea is sourced from PubChem (CID 2824626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).