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

C15H14BrClN2S — CID 3482975

IUPAC1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NCc1ccccc1Br
InChIInChI=1S/C15H14BrClN2S/c1-10-8-12(17)6-7-14(10)19-15(20)18-9-11-4-2-3-5-13(11)16/h2-8H,9H2,1H3,(H2,18,19,20)
InChIKeyNEJFMIPZRFUJNL-UHFFFAOYSA-N
MW369.72 g/mol
LogP4.90
Rot. Bonds3

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

1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea (PubChem CID 3482975) has the molecular formula C15H14BrClN2S and a molecular weight of 369.72 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea
PubChem CID3482975
Molecular FormulaC15H14BrClN2S
Molecular Weight369.72 g/mol
Exact Mass367.97
IUPAC Name1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NCc1ccccc1Br
InChIInChI=1S/C15H14BrClN2S/c1-10-8-12(17)6-7-14(10)19-15(20)18-9-11-4-2-3-5-13(11)16/h2-8H,9H2,1H3,(H2,18,19,20)
InChIKeyNEJFMIPZRFUJNL-UHFFFAOYSA-N
XLogP4.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.72
LogP ≤ 54.90
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-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3823326
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 799681
1-[2-(2-bromophenyl)ethyl]-3-(4-chloro-2-methylphenyl)urea
CID 108900542
1-(2,4-dimethylphenyl)-3-[(2-methylphenyl)methyl]thiourea
CID 92766117
1-[(2-bromophenyl)methyl]-3-(2,4-dimethylphenyl)urea
CID 108897860
N-[(2-bromophenyl)methyl]-1-(4-chloro-2-methylphenyl)methanamine
CID 114075412
1-[(4-chlorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 797624
1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924144
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
N'-(4-chloro-2-methylphenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945452
1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea
CID 12674110
1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3683880

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea (CID 3482975) is 1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea is Cc1cc(Cl)ccc1NC(=S)NCc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea?
The InChIKey is NEJFMIPZRFUJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2S/c1-10-8-12(17)6-7-14(10)19-15(20)18-9-11-4-2-3-5-13(11)16/h2-8H,9H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea?
1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea has a molecular weight of 369.72 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea is sourced from PubChem (CID 3482975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).