1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea

C12H17BrN2S — CID 116509578

IUPAC1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1c(C)cc(C)cc1Br
InChIInChI=1S/C12H17BrN2S/c1-4-5-14-12(16)15-11-9(3)6-8(2)7-10(11)13/h6-7H,4-5H2,1-3H3,(H2,14,15,16)
InChIKeyXGLSWBNYBAMJOL-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.76
Rot. Bonds3

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

1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea (PubChem CID 116509578) 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-propylthiourea.

Molecular Properties

Compound Name1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea
PubChem CID116509578
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1c(C)cc(C)cc1Br
InChIInChI=1S/C12H17BrN2S/c1-4-5-14-12(16)15-11-9(3)6-8(2)7-10(11)13/h6-7H,4-5H2,1-3H3,(H2,14,15,16)
InChIKeyXGLSWBNYBAMJOL-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
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-propan-2-ylthiourea
CID 116509583
1,3-bis(2,4,6-trimethylphenyl)thiourea
CID 2307469
1-(4-bromophenyl)-3-propylthiourea
CID 2244101
1-(2-bromo-4-fluorophenyl)-3-propylthiourea
CID 115583541
1-(5-chloro-2-methylphenyl)-3-propylthiourea
CID 6992117
2-(2,6-dibromo-4-methylanilino)-N-propylacetamide
CID 28991483
1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4664118
1-(3-bromo-5-methylphenyl)-3-butylthiourea
CID 107582958
1-(4-bromo-2,6-dimethylphenyl)-3-(3-methylbutyl)thiourea
CID 100563628
1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea
CID 103816632
1-(5-bromo-2-chlorophenyl)-3-propylthiourea
CID 115606348

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea?
The IUPAC name of 1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea (CID 116509578) is 1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea.
What is the SMILES notation for 1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea?
The canonical SMILES for 1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea is CCCNC(=S)Nc1c(C)cc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea?
The InChIKey is XGLSWBNYBAMJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-4-5-14-12(16)15-11-9(3)6-8(2)7-10(11)13/h6-7H,4-5H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea?
1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea has a molecular weight of 301.25 g/mol, XLogP of 3.76, 3 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-propylthiourea is sourced from PubChem (CID 116509578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).