1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea

C12H17BrN2S — CID 115583610

IUPAC1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea
SMILESCc1ccc(Br)cc1NC(=S)NCC(C)C
InChIInChI=1S/C12H17BrN2S/c1-8(2)7-14-12(16)15-11-6-10(13)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H2,14,15,16)
InChIKeyWZGITEQBJLXGRE-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.70
Rot. Bonds3

About 1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea

1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea (PubChem CID 115583610) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea
PubChem CID115583610
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea
SMILESCc1ccc(Br)cc1NC(=S)NCC(C)C
InChIInChI=1S/C12H17BrN2S/c1-8(2)7-14-12(16)15-11-6-10(13)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H2,14,15,16)
InChIKeyWZGITEQBJLXGRE-UHFFFAOYSA-N
XLogP3.70
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.70
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-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 113224049
2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
CID 111093213
2-amino-N-(5-bromo-2-methylphenyl)-4-methylpentanamide
CID 43712543
1-(4-bromo-2-methylphenyl)-3-ethylthiourea
CID 8682351
5-bromo-2-methyl-N-(2-methylpropyl)benzamide
CID 65308117
(2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide
CID 119764254
1-[1-(3,4-dimethylphenyl)ethyl]-3-(2-methylpropyl)thiourea
CID 19675009
4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide
CID 1428250
N'-(5-bromo-2-methylphenyl)-N-(4-hydroxy-2-methylbutyl)oxamide
CID 111491045
N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119762963
1-(2,2-diethoxyethyl)-3-(2,5-dimethylphenyl)thiourea
CID 4845404
1-(5-bromo-2-chlorophenyl)-3-propylthiourea
CID 115606348

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea (CID 115583610) is 1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea is Cc1ccc(Br)cc1NC(=S)NCC(C)C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea?
The InChIKey is WZGITEQBJLXGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-8(2)7-14-12(16)15-11-6-10(13)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea?
1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea has a molecular weight of 301.25 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 115583610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).