1-amino-3-(4-bromo-2-methylphenyl)thiourea

C8H10BrN3S — CID 28934698

IUPAC1-amino-3-(4-bromo-2-methylphenyl)thiourea
SMILESCc1cc(Br)ccc1NC(=S)NN
InChIInChI=1S/C8H10BrN3S/c1-5-4-6(9)2-3-7(5)11-8(13)12-10/h2-4H,10H2,1H3,(H2,11,12,13)
InChIKeyOLWQKJKOULANJP-UHFFFAOYSA-N
MW260.16 g/mol
LogP1.92
Rot. Bonds1

About 1-amino-3-(4-bromo-2-methylphenyl)thiourea

1-amino-3-(4-bromo-2-methylphenyl)thiourea (PubChem CID 28934698) has the molecular formula C8H10BrN3S and a molecular weight of 260.16 g/mol. Its IUPAC name is 1-amino-3-(4-bromo-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(4-bromo-2-methylphenyl)thiourea
PubChem CID28934698
Molecular FormulaC8H10BrN3S
Molecular Weight260.16 g/mol
Exact Mass258.98
IUPAC Name1-amino-3-(4-bromo-2-methylphenyl)thiourea
SMILESCc1cc(Br)ccc1NC(=S)NN
InChIInChI=1S/C8H10BrN3S/c1-5-4-6(9)2-3-7(5)11-8(13)12-10/h2-4H,10H2,1H3,(H2,11,12,13)
InChIKeyOLWQKJKOULANJP-UHFFFAOYSA-N
XLogP1.92
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 51.92
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

1-(4-bromo-2-methylphenyl)-3-ethylthiourea
CID 8682351
1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea
CID 124748997
1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea
CID 17269929
1-amino-3-(4-bromophenyl)thiourea
CID 2735617
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea
CID 11919348
1-amino-3-(2-fluoro-4-methylphenyl)thiourea
CID 28934803
4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
CID 43629933
1,2-bis(4-bromo-2-methylphenyl)guanidine
CID 14125583
1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea
CID 134119818
1-amino-1-benzyl-3-(4-bromo-2-methylphenyl)thiourea
CID 134112957
methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
CID 8682365
5-bromo-N-[(4-bromo-2-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 17112344

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-bromo-2-methylphenyl)thiourea?
The IUPAC name of 1-amino-3-(4-bromo-2-methylphenyl)thiourea (CID 28934698) is 1-amino-3-(4-bromo-2-methylphenyl)thiourea.
What is the SMILES notation for 1-amino-3-(4-bromo-2-methylphenyl)thiourea?
The canonical SMILES for 1-amino-3-(4-bromo-2-methylphenyl)thiourea is Cc1cc(Br)ccc1NC(=S)NN.
What is the InChIKey of 1-amino-3-(4-bromo-2-methylphenyl)thiourea?
The InChIKey is OLWQKJKOULANJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3S/c1-5-4-6(9)2-3-7(5)11-8(13)12-10/h2-4H,10H2,1H3,(H2,11,12,13).
What are the key properties of 1-amino-3-(4-bromo-2-methylphenyl)thiourea?
1-amino-3-(4-bromo-2-methylphenyl)thiourea has a molecular weight of 260.16 g/mol, XLogP of 1.92, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-bromo-2-methylphenyl)thiourea is sourced from PubChem (CID 28934698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).