1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea

C9H12BrN3S — CID 2735561

IUPAC1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea
SMILESCc1cc(Br)cc(C)c1NC(=S)NN
InChIInChI=1S/C9H12BrN3S/c1-5-3-7(10)4-6(2)8(5)12-9(14)13-11/h3-4H,11H2,1-2H3,(H2,12,13,14)
InChIKeyDILNFZLORSLUJR-UHFFFAOYSA-N
MW274.19 g/mol
LogP2.23
Rot. Bonds1

About 1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea

1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea (PubChem CID 2735561) has the molecular formula C9H12BrN3S and a molecular weight of 274.19 g/mol. Its IUPAC name is 1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea
PubChem CID2735561
Molecular FormulaC9H12BrN3S
Molecular Weight274.19 g/mol
Exact Mass272.99
IUPAC Name1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea
SMILESCc1cc(Br)cc(C)c1NC(=S)NN
InChIInChI=1S/C9H12BrN3S/c1-5-3-7(10)4-6(2)8(5)12-9(14)13-11/h3-4H,11H2,1-2H3,(H2,12,13,14)
InChIKeyDILNFZLORSLUJR-UHFFFAOYSA-N
XLogP2.23
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea?
The IUPAC name of 1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea (CID 2735561) is 1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea.
What is the SMILES notation for 1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea?
The canonical SMILES for 1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea is Cc1cc(Br)cc(C)c1NC(=S)NN.
What is the InChIKey of 1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea?
The InChIKey is DILNFZLORSLUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3S/c1-5-3-7(10)4-6(2)8(5)12-9(14)13-11/h3-4H,11H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea?
1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea has a molecular weight of 274.19 g/mol, XLogP of 2.23, 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-2,6-dimethylphenyl)thiourea is sourced from PubChem (CID 2735561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).