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

C14H13Br2N3S — CID 2824628

IUPAC1-anilino-3-(2,6-dibromo-4-methylphenyl)thiourea
SMILESCc1cc(Br)c(NC(=S)NNc2ccccc2)c(Br)c1
InChIInChI=1S/C14H13Br2N3S/c1-9-7-11(15)13(12(16)8-9)17-14(20)19-18-10-5-3-2-4-6-10/h2-8,18H,1H3,(H2,17,19,20)
InChIKeyHEIIXYDODGHNBQ-UHFFFAOYSA-N
MW415.15 g/mol
LogP4.83
Rot. Bonds3

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

1-anilino-3-(2,6-dibromo-4-methylphenyl)thiourea (PubChem CID 2824628) has the molecular formula C14H13Br2N3S and a molecular weight of 415.15 g/mol. Its IUPAC name is 1-anilino-3-(2,6-dibromo-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-anilino-3-(2,6-dibromo-4-methylphenyl)thiourea
PubChem CID2824628
Molecular FormulaC14H13Br2N3S
Molecular Weight415.15 g/mol
Exact Mass412.92
IUPAC Name1-anilino-3-(2,6-dibromo-4-methylphenyl)thiourea
SMILESCc1cc(Br)c(NC(=S)NNc2ccccc2)c(Br)c1
InChIInChI=1S/C14H13Br2N3S/c1-9-7-11(15)13(12(16)8-9)17-14(20)19-18-10-5-3-2-4-6-10/h2-8,18H,1H3,(H2,17,19,20)
InChIKeyHEIIXYDODGHNBQ-UHFFFAOYSA-N
XLogP4.83
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', '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-(3-Bromoanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006080
2-Bromo-4-methylphenylthiourea
CID 4011538
(2,6-Dibromo-4-methylphenyl)thiourea
CID 2732132
1-(2-Cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea
CID 2824627
4-(2,6-Dibromo-4-methylphenyl)-3-thiosemicarbazide
CID 2824626
1-Benzyl-3-(2-bromo-4-methylphenyl)thiourea
CID 3648811
5-(4-Bromophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 3454188
2-(4-Bromophenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione
CID 4289514
1-[1-(4-Bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea
CID 2418996
1-[1-(2-Bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea
CID 2431640
1-(3-Bromoanilino)-3-(3-fluoro-4-methylphenyl)thiourea
CID 8418684
1-(2-Bromo-4-methylphenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 8445600

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-(2,6-dibromo-4-methylphenyl)thiourea?
The IUPAC name of 1-anilino-3-(2,6-dibromo-4-methylphenyl)thiourea (CID 2824628) is 1-anilino-3-(2,6-dibromo-4-methylphenyl)thiourea.
What is the SMILES notation for 1-anilino-3-(2,6-dibromo-4-methylphenyl)thiourea?
The canonical SMILES for 1-anilino-3-(2,6-dibromo-4-methylphenyl)thiourea is Cc1cc(Br)c(NC(=S)NNc2ccccc2)c(Br)c1.
What is the InChIKey of 1-anilino-3-(2,6-dibromo-4-methylphenyl)thiourea?
The InChIKey is HEIIXYDODGHNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2N3S/c1-9-7-11(15)13(12(16)8-9)17-14(20)19-18-10-5-3-2-4-6-10/h2-8,18H,1H3,(H2,17,19,20).
What are the key properties of 1-anilino-3-(2,6-dibromo-4-methylphenyl)thiourea?
1-anilino-3-(2,6-dibromo-4-methylphenyl)thiourea has a molecular weight of 415.15 g/mol, XLogP of 4.83, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-(2,6-dibromo-4-methylphenyl)thiourea is sourced from PubChem (CID 2824628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).