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

C17H19BrN2S2 — CID 100688127

IUPAC1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
SMILESCc1ccc(SCCCNC(=S)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H19BrN2S2/c1-13-6-8-16(9-7-13)22-11-3-10-19-17(21)20-15-5-2-4-14(18)12-15/h2,4-9,12H,3,10-11H2,1H3,(H2,19,20,21)
InChIKeyYGGGQQCDPWCOGZ-UHFFFAOYSA-N
MW395.39 g/mol
LogP5.23
Rot. Bonds6

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

1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea (PubChem CID 100688127) has the molecular formula C17H19BrN2S2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
PubChem CID100688127
Molecular FormulaC17H19BrN2S2
Molecular Weight395.39 g/mol
Exact Mass394.02
IUPAC Name1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
SMILESCc1ccc(SCCCNC(=S)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H19BrN2S2/c1-13-6-8-16(9-7-13)22-11-3-10-19-17(21)20-15-5-2-4-14(18)12-15/h2,4-9,12H,3,10-11H2,1H3,(H2,19,20,21)
InChIKeyYGGGQQCDPWCOGZ-UHFFFAOYSA-N
XLogP5.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.39
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)propyl]thiourea
CID 100611367
1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea
CID 100691812
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100689011
1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 92524449
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-(4-methylphenyl)sulfanylpropyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100688978
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 17272333
1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 9241025
1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea
CID 100585048

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea (CID 100688127) is 1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea is Cc1ccc(SCCCNC(=S)Nc2cccc(Br)c2)cc1.
What is the InChIKey of 1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea?
The InChIKey is YGGGQQCDPWCOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2S2/c1-13-6-8-16(9-7-13)22-11-3-10-19-17(21)20-15-5-2-4-14(18)12-15/h2,4-9,12H,3,10-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea?
1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea has a molecular weight of 395.39 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea is sourced from PubChem (CID 100688127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).