1-(3-bromo-5-methylphenyl)-3-butylthiourea

C12H17BrN2S — CID 107582958

IUPAC1-(3-bromo-5-methylphenyl)-3-butylthiourea
SMILESCCCCNC(=S)Nc1cc(C)cc(Br)c1
InChIInChI=1S/C12H17BrN2S/c1-3-4-5-14-12(16)15-11-7-9(2)6-10(13)8-11/h6-8H,3-5H2,1-2H3,(H2,14,15,16)
InChIKeyUITGSUDBWDELSI-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.84
Rot. Bonds4

About 1-(3-bromo-5-methylphenyl)-3-butylthiourea

1-(3-bromo-5-methylphenyl)-3-butylthiourea (PubChem CID 107582958) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-3-butylthiourea.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-3-butylthiourea
PubChem CID107582958
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name1-(3-bromo-5-methylphenyl)-3-butylthiourea
SMILESCCCCNC(=S)Nc1cc(C)cc(Br)c1
InChIInChI=1S/C12H17BrN2S/c1-3-4-5-14-12(16)15-11-7-9(2)6-10(13)8-11/h6-8H,3-5H2,1-2H3,(H2,14,15,16)
InChIKeyUITGSUDBWDELSI-UHFFFAOYSA-N
XLogP3.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea
CID 8655074
1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea
CID 2171398
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea
CID 10527312
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-(3,5-dichlorophenyl)-3-pentylthiourea
CID 3716140
3-bromo-N-butyl-5-methylbenzamide
CID 104851755
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611367
1-(2-bromo-5-chlorophenyl)-3-butylthiourea
CID 116509564
1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea
CID 19651746
1-(4-bromophenyl)-3-propylthiourea
CID 2244101

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-3-butylthiourea?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-3-butylthiourea (CID 107582958) is 1-(3-bromo-5-methylphenyl)-3-butylthiourea.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-3-butylthiourea?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-3-butylthiourea is CCCCNC(=S)Nc1cc(C)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-3-butylthiourea?
The InChIKey is UITGSUDBWDELSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-3-4-5-14-12(16)15-11-7-9(2)6-10(13)8-11/h6-8H,3-5H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(3-bromo-5-methylphenyl)-3-butylthiourea?
1-(3-bromo-5-methylphenyl)-3-butylthiourea has a molecular weight of 301.25 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)-3-butylthiourea is sourced from PubChem (CID 107582958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).