3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea

C17H23BrN2S — CID 4985455

IUPAC3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea
SMILESC=CCN(C(=S)Nc1ccc(Br)c(C)c1)C1CCCCC1
InChIInChI=1S/C17H23BrN2S/c1-3-11-20(15-7-5-4-6-8-15)17(21)19-14-9-10-16(18)13(2)12-14/h3,9-10,12,15H,1,4-8,11H2,2H3,(H,19,21)
InChIKeyMVCKDQJLAYSIEO-UHFFFAOYSA-N
MW367.36 g/mol
LogP5.28
Rot. Bonds4

About 3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea

3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea (PubChem CID 4985455) has the molecular formula C17H23BrN2S and a molecular weight of 367.36 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea
PubChem CID4985455
Molecular FormulaC17H23BrN2S
Molecular Weight367.36 g/mol
Exact Mass366.08
IUPAC Name3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea
SMILESC=CCN(C(=S)Nc1ccc(Br)c(C)c1)C1CCCCC1
InChIInChI=1S/C17H23BrN2S/c1-3-11-20(15-7-5-4-6-8-15)17(21)19-14-9-10-16(18)13(2)12-14/h3,9-10,12,15H,1,4-8,11H2,2H3,(H,19,21)
InChIKeyMVCKDQJLAYSIEO-UHFFFAOYSA-N
XLogP5.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.36
LogP ≤ 55.28
H-Bond Donors ≤ 51
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

1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea
CID 3820708
2-[acetyl(cyclohexyl)amino]-N-(4-bromo-3-methylphenyl)acetamide
CID 113159571
3-[acetyl(cyclohexyl)amino]-N-(4-bromo-3-methylphenyl)propanamide
CID 113116671
N-(4-bromo-3-methylphenyl)cyclohexanecarboxamide
CID 766715
3-(3-chloro-4-methylphenyl)-1-cyclohexyl-1-ethylthiourea
CID 7972663
3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 19653074
3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea
CID 3837005
N-(4-bromo-3-methylphenyl)-2-cyclopentylacetamide
CID 2679466
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea
CID 3790430
1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea
CID 3853475
N-(4-bromo-3-methylphenyl)-2-[ethyl(piperidin-3-yl)amino]acetamide
CID 63636963
2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide
CID 3809645

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea (CID 4985455) is 3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea is C=CCN(C(=S)Nc1ccc(Br)c(C)c1)C1CCCCC1.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea?
The InChIKey is MVCKDQJLAYSIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2S/c1-3-11-20(15-7-5-4-6-8-15)17(21)19-14-9-10-16(18)13(2)12-14/h3,9-10,12,15H,1,4-8,11H2,2H3,(H,19,21).
What are the key properties of 3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea?
3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea has a molecular weight of 367.36 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea is sourced from PubChem (CID 4985455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).