1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea

C12H17BrN2S — CID 2797636

IUPAC1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea
SMILESCc1cc(NC(=S)NC(C)(C)C)ccc1Br
InChIInChI=1S/C12H17BrN2S/c1-8-7-9(5-6-10(8)13)14-11(16)15-12(2,3)4/h5-7H,1-4H3,(H2,14,15,16)
InChIKeyZJSRSRSTTUNPHV-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.84
Rot. Bonds1

About 1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea

1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea (PubChem CID 2797636) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea
PubChem CID2797636
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea
SMILESCc1cc(NC(=S)NC(C)(C)C)ccc1Br
InChIInChI=1S/C12H17BrN2S/c1-8-7-9(5-6-10(8)13)14-11(16)15-12(2,3)4/h5-7H,1-4H3,(H2,14,15,16)
InChIKeyZJSRSRSTTUNPHV-UHFFFAOYSA-N
XLogP3.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.84
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-tert-butyl-3-(3,5-dimethylphenyl)thiourea
CID 8620651
1-N-(4-bromo-3-methylphenyl)-3-N-tert-butylbenzene-1,3-dicarboxamide
CID 109056065
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670113
1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 8900458
N-(4-bromo-3-methylphenyl)-2-methyl-2-(methylamino)propanamide
CID 62834851
4-bromo-3-methyl-N-(1-phosphanylethenyl)aniline
CID 142845497
1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745811
1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea
CID 133218044
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100650374
2-amino-N-(4-bromo-3-methylphenyl)-3,3-dimethylbutanamide
CID 76891825
N'-(4-bromo-3-methylphenyl)-2,2-dimethyl-N-phenylpropanediamide
CID 108967197
1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 100582048

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea (CID 2797636) is 1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea is Cc1cc(NC(=S)NC(C)(C)C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea?
The InChIKey is ZJSRSRSTTUNPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-8-7-9(5-6-10(8)13)14-11(16)15-12(2,3)4/h5-7H,1-4H3,(H2,14,15,16).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea?
1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea has a molecular weight of 301.25 g/mol, XLogP of 3.84, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea is sourced from PubChem (CID 2797636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).