1-(3-bromophenyl)-3-(3-methylphenyl)thiourea

C14H13BrN2S — CID 9234111

IUPAC1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2cccc(Br)c2)c1
InChIInChI=1S/C14H13BrN2S/c1-10-4-2-6-12(8-10)16-14(18)17-13-7-3-5-11(15)9-13/h2-9H,1H3,(H2,16,17,18)
InChIKeyCUBKFIXNUYIVPI-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.57
Rot. Bonds2

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

1-(3-bromophenyl)-3-(3-methylphenyl)thiourea (PubChem CID 9234111) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
PubChem CID9234111
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2cccc(Br)c2)c1
InChIInChI=1S/C14H13BrN2S/c1-10-4-2-6-12(8-10)16-14(18)17-13-7-3-5-11(15)9-13/h2-9H,1H3,(H2,16,17,18)
InChIKeyCUBKFIXNUYIVPI-UHFFFAOYSA-N
XLogP4.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 9234877
1-(3-methylphenyl)-3-pyridin-4-ylthiourea
CID 19655574
1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726609
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea
CID 100597037
1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 9234178
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746464
N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
CID 26164526
1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea
CID 17298385
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611367
2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
CID 9238524

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-(3-methylphenyl)thiourea (CID 9234111) is 1-(3-bromophenyl)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)Nc2cccc(Br)c2)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-(3-methylphenyl)thiourea?
The InChIKey is CUBKFIXNUYIVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c1-10-4-2-6-12(8-10)16-14(18)17-13-7-3-5-11(15)9-13/h2-9H,1H3,(H2,16,17,18).
What are the key properties of 1-(3-bromophenyl)-3-(3-methylphenyl)thiourea?
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea has a molecular weight of 321.24 g/mol, XLogP of 4.57, 2 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-methylphenyl)thiourea is sourced from PubChem (CID 9234111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).