1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea

C12H17BrN2S — CID 115589435

IUPAC1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C12H17BrN2S/c1-9(2)14-12(16)15(3)8-10-5-4-6-11(13)7-10/h4-7,9H,8H2,1-3H3,(H,14,16)
InChIKeyOWYFELMPXYTFHR-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.16
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea

1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea (PubChem CID 115589435) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
PubChem CID115589435
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C12H17BrN2S/c1-9(2)14-12(16)15(3)8-10-5-4-6-11(13)7-10/h4-7,9H,8H2,1-3H3,(H,14,16)
InChIKeyOWYFELMPXYTFHR-UHFFFAOYSA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115579207
N-[(3-bromophenyl)methyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 61041591
5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 55155222
2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61416271
1-[(3-bromophenyl)methyl-methylamino]propan-2-ol
CID 61416066
N-[(3-bromophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 55136782
N-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide
CID 61416166
3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059
(2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826611
1-amino-N-[(3-bromophenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119285924
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
N-[(3-bromophenyl)methyl]-N-methylcyclohexanecarboximidamide
CID 63177509

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea (CID 115589435) is 1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea is CC(C)NC(=S)N(C)Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea?
The InChIKey is OWYFELMPXYTFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-9(2)14-12(16)15(3)8-10-5-4-6-11(13)7-10/h4-7,9H,8H2,1-3H3,(H,14,16).
What are the key properties of 1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea?
1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea has a molecular weight of 301.25 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea is sourced from PubChem (CID 115589435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).