1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea

C12H17BrN2S — CID 116509583

IUPAC1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea
SMILESCc1cc(C)c(NC(=S)NC(C)C)c(Br)c1
InChIInChI=1S/C12H17BrN2S/c1-7(2)14-12(16)15-11-9(4)5-8(3)6-10(11)13/h5-7H,1-4H3,(H2,14,15,16)
InChIKeyMUGDODWBCSNUJA-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.76
Rot. Bonds2

About 1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea

1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea (PubChem CID 116509583) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea
PubChem CID116509583
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea
SMILESCc1cc(C)c(NC(=S)NC(C)C)c(Br)c1
InChIInChI=1S/C12H17BrN2S/c1-7(2)14-12(16)15-11-9(4)5-8(3)6-10(11)13/h5-7H,1-4H3,(H2,14,15,16)
InChIKeyMUGDODWBCSNUJA-UHFFFAOYSA-N
XLogP3.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea
CID 116509575
1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea
CID 116509578
1,3-bis(2,4,6-trimethylphenyl)thiourea
CID 2307469
1-(2,5-dibromophenyl)-3-propan-2-ylthiourea
CID 115579454
1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea
CID 103750581
1-(5-methyl-3-pyridinyl)-3-propan-2-ylthiourea
CID 103739101
5-amino-N-(2-bromo-4,6-dimethylphenyl)-2-methylpentanamide
CID 113441079
2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide
CID 107769743
4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687022
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 133218202
cyclopentyl N-(2-bromo-4,6-dimethylphenyl)carbamate
CID 112738566
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea (CID 116509583) is 1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea is Cc1cc(C)c(NC(=S)NC(C)C)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea?
The InChIKey is MUGDODWBCSNUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-7(2)14-12(16)15-11-9(4)5-8(3)6-10(11)13/h5-7H,1-4H3,(H2,14,15,16).
What are the key properties of 1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea?
1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea has a molecular weight of 301.25 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea is sourced from PubChem (CID 116509583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).