1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea

C17H19BrN2S2 — CID 100691812

IUPAC1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea
SMILESS=C(NCCCSCc1ccccc1)Nc1cccc(Br)c1
InChIInChI=1S/C17H19BrN2S2/c18-15-8-4-9-16(12-15)20-17(21)19-10-5-11-22-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H2,19,20,21)
InChIKeyMYCRJBRXLPMINO-UHFFFAOYSA-N
MW395.39 g/mol
LogP5.06
Rot. Bonds7

About 1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea

1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea (PubChem CID 100691812) has the molecular formula C17H19BrN2S2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea.

Molecular Properties

Compound Name1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea
PubChem CID100691812
Molecular FormulaC17H19BrN2S2
Molecular Weight395.39 g/mol
Exact Mass394.02
IUPAC Name1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea
SMILESS=C(NCCCSCc1ccccc1)Nc1cccc(Br)c1
InChIInChI=1S/C17H19BrN2S2/c18-15-8-4-9-16(12-15)20-17(21)19-10-5-11-22-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H2,19,20,21)
InChIKeyMYCRJBRXLPMINO-UHFFFAOYSA-N
XLogP5.06
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.39
LogP ≤ 55.06
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-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698530
1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100587644
1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea
CID 100597037
1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 100691949
1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100688127
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 92524449
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611367
1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100699018
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea?
The IUPAC name of 1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea (CID 100691812) is 1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea.
What is the SMILES notation for 1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea?
The canonical SMILES for 1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea is S=C(NCCCSCc1ccccc1)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea?
The InChIKey is MYCRJBRXLPMINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2S2/c18-15-8-4-9-16(12-15)20-17(21)19-10-5-11-22-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H2,19,20,21).
What are the key properties of 1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea?
1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea has a molecular weight of 395.39 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea is sourced from PubChem (CID 100691812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).