1-(3-bromophenyl)-3-hexylthiourea

C13H19BrN2S — CID 9234398

IUPAC1-(3-bromophenyl)-3-hexylthiourea
SMILESCCCCCCNC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C13H19BrN2S/c1-2-3-4-5-9-15-13(17)16-12-8-6-7-11(14)10-12/h6-8,10H,2-5,9H2,1H3,(H2,15,16,17)
InChIKeyONWWTQHGFMXEIH-UHFFFAOYSA-N
MW315.28 g/mol
LogP4.32
Rot. Bonds6

About 1-(3-bromophenyl)-3-hexylthiourea

1-(3-bromophenyl)-3-hexylthiourea (PubChem CID 9234398) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-hexylthiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-hexylthiourea
PubChem CID9234398
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name1-(3-bromophenyl)-3-hexylthiourea
SMILESCCCCCCNC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C13H19BrN2S/c1-2-3-4-5-9-15-13(17)16-12-8-6-7-11(14)10-12/h6-8,10H,2-5,9H2,1H3,(H2,15,16,17)
InChIKeyONWWTQHGFMXEIH-UHFFFAOYSA-N
XLogP4.32
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 54.32
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-methylphenyl)-3-nonylthiourea
CID 19651083
1-(3-acetylphenyl)-3-heptylthiourea
CID 19650862
1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 92524449
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611367
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 9241025
3-bromo-N-octylaniline
CID 43129310
1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea
CID 100691812
1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100688127
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-hexylthiourea?
The IUPAC name of 1-(3-bromophenyl)-3-hexylthiourea (CID 9234398) is 1-(3-bromophenyl)-3-hexylthiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-hexylthiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-hexylthiourea is CCCCCCNC(=S)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-hexylthiourea?
The InChIKey is ONWWTQHGFMXEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-2-3-4-5-9-15-13(17)16-12-8-6-7-11(14)10-12/h6-8,10H,2-5,9H2,1H3,(H2,15,16,17).
What are the key properties of 1-(3-bromophenyl)-3-hexylthiourea?
1-(3-bromophenyl)-3-hexylthiourea has a molecular weight of 315.28 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-hexylthiourea is sourced from PubChem (CID 9234398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).