1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea

C14H12BrClN2OS — CID 19687608

IUPAC1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)Nc2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C14H12BrClN2OS/c1-19-11-4-2-3-9(7-11)17-14(20)18-10-5-6-12(15)13(16)8-10/h2-8H,1H3,(H2,17,18,20)
InChIKeyNDZYVRANLKEDRC-UHFFFAOYSA-N
MW371.69 g/mol
LogP4.92
Rot. Bonds3

About 1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea

1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea (PubChem CID 19687608) has the molecular formula C14H12BrClN2OS and a molecular weight of 371.69 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea
PubChem CID19687608
Molecular FormulaC14H12BrClN2OS
Molecular Weight371.69 g/mol
Exact Mass369.95
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)Nc2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C14H12BrClN2OS/c1-19-11-4-2-3-9(7-11)17-14(20)18-10-5-6-12(15)13(16)8-10/h2-8H,1H3,(H2,17,18,20)
InChIKeyNDZYVRANLKEDRC-UHFFFAOYSA-N
XLogP4.92
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.69
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
1-(3,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)thiourea
CID 5078814
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954823
N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719622
1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
CID 976494
1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 19677523
1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea
CID 23793872
1-(4-bromo-3-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652452
1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580130
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 8629064

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea (CID 19687608) is 1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)Nc2ccc(Br)c(Cl)c2)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea?
The InChIKey is NDZYVRANLKEDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2OS/c1-19-11-4-2-3-9(7-11)17-14(20)18-10-5-6-12(15)13(16)8-10/h2-8H,1H3,(H2,17,18,20).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea?
1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea has a molecular weight of 371.69 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 19687608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).