1-(4-bromo-3-methylphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea

C16H21BrN2S — CID 3865176

IUPAC1-(4-bromo-3-methylphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
SMILESCc1cc(NC(=S)NCCC2=CCCCC2)ccc1Br
InChIInChI=1S/C16H21BrN2S/c1-12-11-14(7-8-15(12)17)19-16(20)18-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H2,18,19,20)
InChIKeyXSWOACDEIQBTLE-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.93
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea

1-(4-bromo-3-methylphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea (PubChem CID 3865176) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
PubChem CID3865176
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
SMILESCc1cc(NC(=S)NCCC2=CCCCC2)ccc1Br
InChIInChI=1S/C16H21BrN2S/c1-12-11-14(7-8-15(12)17)19-16(20)18-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H2,18,19,20)
InChIKeyXSWOACDEIQBTLE-UHFFFAOYSA-N
XLogP4.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3-methylphenyl)azepane-1-carbothioamide
CID 2725452
1-(4-Bromophenyl)-3-(3-phenylpropyl)thiourea
CID 19650086
1-(4-Bromo-2-methylphenyl)-3-cyclopentylthiourea
CID 20413440
N-(4-bromo-2-fluorophenyl)-N'-(2-phenylethyl)thiourea
CID 1250831
1-(4-Bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 1906470
N-(4-bromo-2-methylphenyl)-N'-(3,5-dimethylphenyl)thiourea
CID 2731494
1-[Bis(4-bromophenyl)methyl]-3-phenylthiourea
CID 11576518
N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide
CID 833919
1-(3-Methylbutyl)-3-(3-methylphenyl)thiourea
CID 887010
1-(4-Bromophenyl)-3-(2-methylphenyl)thiourea
CID 976434
1-(4-Bromophenyl)-3-(4-methylphenyl)thiourea
CID 977048
1-(4-Bromophenyl)-3-(3-methylphenyl)thiourea
CID 977124

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea (CID 3865176) is 1-(4-bromo-3-methylphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea is Cc1cc(NC(=S)NCCC2=CCCCC2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The InChIKey is XSWOACDEIQBTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-12-11-14(7-8-15(12)17)19-16(20)18-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H2,18,19,20).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
1-(4-bromo-3-methylphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea has a molecular weight of 353.33 g/mol, XLogP of 4.93, 4 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-[2-(cyclohexen-1-yl)ethyl]thiourea is sourced from PubChem (CID 3865176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).