1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea

C16H16BrClN2S — CID 8768680

IUPAC1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea
SMILESCc1ccc(NC(=S)N(C)Cc2ccccc2Br)cc1Cl
InChIInChI=1S/C16H16BrClN2S/c1-11-7-8-13(9-15(11)18)19-16(21)20(2)10-12-5-3-4-6-14(12)17/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyGTNUHMQFVFQTJQ-UHFFFAOYSA-N
MW383.74 g/mol
LogP5.24
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea

1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea (PubChem CID 8768680) has the molecular formula C16H16BrClN2S and a molecular weight of 383.74 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea
PubChem CID8768680
Molecular FormulaC16H16BrClN2S
Molecular Weight383.74 g/mol
Exact Mass381.99
IUPAC Name1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea
SMILESCc1ccc(NC(=S)N(C)Cc2ccccc2Br)cc1Cl
InChIInChI=1S/C16H16BrClN2S/c1-11-7-8-13(9-15(11)18)19-16(21)20(2)10-12-5-3-4-6-14(12)17/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyGTNUHMQFVFQTJQ-UHFFFAOYSA-N
XLogP5.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.74
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea
CID 8680260
3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea
CID 9235525
3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787206
2-(2-bromophenyl)-N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]acetamide
CID 112998185
1-[2-(2-bromophenyl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 108900450
3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea
CID 2476713
3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561944
3-(3-chloro-4-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 4110485
3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylphenyl)methyl]urea
CID 24528577
3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561785
1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea
CID 2471013
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea (CID 8768680) is 1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea is Cc1ccc(NC(=S)N(C)Cc2ccccc2Br)cc1Cl.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea?
The InChIKey is GTNUHMQFVFQTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2S/c1-11-7-8-13(9-15(11)18)19-16(21)20(2)10-12-5-3-4-6-14(12)17/h3-9H,10H2,1-2H3,(H,19,21).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea?
1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea has a molecular weight of 383.74 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea is sourced from PubChem (CID 8768680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).