1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea

C17H19BrN2S — CID 100611367

IUPAC1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
SMILESCc1ccc(CCCNC(=S)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H19BrN2S/c1-13-7-9-14(10-8-13)4-3-11-19-17(21)20-16-6-2-5-15(18)12-16/h2,5-10,12H,3-4,11H2,1H3,(H2,19,20,21)
InChIKeyGCKPOMTVGUYFTE-UHFFFAOYSA-N
MW363.32 g/mol
LogP4.68
Rot. Bonds5

About 1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea

1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea (PubChem CID 100611367) has the molecular formula C17H19BrN2S and a molecular weight of 363.32 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
PubChem CID100611367
Molecular FormulaC17H19BrN2S
Molecular Weight363.32 g/mol
Exact Mass362.05
IUPAC Name1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
SMILESCc1ccc(CCCNC(=S)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H19BrN2S/c1-13-7-9-14(10-8-13)4-3-11-19-17(21)20-16-6-2-5-15(18)12-16/h2,5-10,12H,3-4,11H2,1H3,(H2,19,20,21)
InChIKeyGCKPOMTVGUYFTE-UHFFFAOYSA-N
XLogP4.68
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 54.68
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-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100688127
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 92524449
1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100612400
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea
CID 100613394
1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea
CID 100691812
1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698530
1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea
CID 100597037
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100611927

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea (CID 100611367) is 1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea is Cc1ccc(CCCNC(=S)Nc2cccc(Br)c2)cc1.
What is the InChIKey of 1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea?
The InChIKey is GCKPOMTVGUYFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2S/c1-13-7-9-14(10-8-13)4-3-11-19-17(21)20-16-6-2-5-15(18)12-16/h2,5-10,12H,3-4,11H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea?
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea has a molecular weight of 363.32 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea is sourced from PubChem (CID 100611367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).