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

C14H21BrN2S — CID 100563628

IUPAC1-(4-bromo-2,6-dimethylphenyl)-3-(3-methylbutyl)thiourea
SMILESCc1cc(Br)cc(C)c1NC(=S)NCCC(C)C
InChIInChI=1S/C14H21BrN2S/c1-9(2)5-6-16-14(18)17-13-10(3)7-12(15)8-11(13)4/h7-9H,5-6H2,1-4H3,(H2,16,17,18)
InChIKeyCAKIAVOWUUFNAD-UHFFFAOYSA-N
MW329.31 g/mol
LogP4.40
Rot. Bonds4

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

1-(4-bromo-2,6-dimethylphenyl)-3-(3-methylbutyl)thiourea (PubChem CID 100563628) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-3-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-3-(3-methylbutyl)thiourea
PubChem CID100563628
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-3-(3-methylbutyl)thiourea
SMILESCc1cc(Br)cc(C)c1NC(=S)NCCC(C)C
InChIInChI=1S/C14H21BrN2S/c1-9(2)5-6-16-14(18)17-13-10(3)7-12(15)8-11(13)4/h7-9H,5-6H2,1-4H3,(H2,16,17,18)
InChIKeyCAKIAVOWUUFNAD-UHFFFAOYSA-N
XLogP4.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 54.40
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

N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide
CID 823759
1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea
CID 116509578
1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea
CID 115583610
N-(2-amino-4-bromo-6-methylphenyl)-4-methylpentanamide
CID 43549958
4-bromo-N-(2,6-dimethylheptan-4-yl)-2,6-dimethylaniline
CID 63448812
1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea
CID 100570576
1-N-(3-methylbutyl)-4-N-(2,4,6-trimethylphenyl)benzene-1,4-dicarboxamide
CID 109048639
1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxyethyl)urea
CID 47237413
1-N-(3-methylbutyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108979657
1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea
CID 58663990
1-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)thiourea
CID 2731006
1,3-bis(2,4,6-trimethylphenyl)thiourea
CID 2307469

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-(3-methylbutyl)thiourea?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-(3-methylbutyl)thiourea (CID 100563628) is 1-(4-bromo-2,6-dimethylphenyl)-3-(3-methylbutyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-3-(3-methylbutyl)thiourea?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-3-(3-methylbutyl)thiourea is Cc1cc(Br)cc(C)c1NC(=S)NCCC(C)C.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-3-(3-methylbutyl)thiourea?
The InChIKey is CAKIAVOWUUFNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S/c1-9(2)5-6-16-14(18)17-13-10(3)7-12(15)8-11(13)4/h7-9H,5-6H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-3-(3-methylbutyl)thiourea?
1-(4-bromo-2,6-dimethylphenyl)-3-(3-methylbutyl)thiourea has a molecular weight of 329.31 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-3-(3-methylbutyl)thiourea is sourced from PubChem (CID 100563628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).