1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea

C14H11Cl3N2OS — CID 87654577

IUPAC1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea
SMILESCc1c(Cl)cc(NC(=S)Nc2ccc(Cl)cc2)c(O)c1Cl
InChIInChI=1S/C14H11Cl3N2OS/c1-7-10(16)6-11(13(20)12(7)17)19-14(21)18-9-4-2-8(15)3-5-9/h2-6,20H,1H3,(H2,18,19,21)
InChIKeyMAUGLRRXFQVBDI-UHFFFAOYSA-N
MW361.68 g/mol
LogP5.47
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea

1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea (PubChem CID 87654577) has the molecular formula C14H11Cl3N2OS and a molecular weight of 361.68 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea
PubChem CID87654577
Molecular FormulaC14H11Cl3N2OS
Molecular Weight361.68 g/mol
Exact Mass359.97
IUPAC Name1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea
SMILESCc1c(Cl)cc(NC(=S)Nc2ccc(Cl)cc2)c(O)c1Cl
InChIInChI=1S/C14H11Cl3N2OS/c1-7-10(16)6-11(13(20)12(7)17)19-14(21)18-9-4-2-8(15)3-5-9/h2-6,20H,1H3,(H2,18,19,21)
InChIKeyMAUGLRRXFQVBDI-UHFFFAOYSA-N
XLogP5.47
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.68
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide
CID 15954944
(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea
CID 169359962
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
CID 6481333
1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)thiourea
CID 87655959
1-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)thiourea
CID 19676032
1-(4-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364912
1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654754
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-N'-(3,5-dichloro-2-hydroxyphenyl)oxamide
CID 11293160
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide
CID 59817322
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17263553
1-(3,5-dichloro-2-hydroxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 87654899
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea (CID 87654577) is 1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea is Cc1c(Cl)cc(NC(=S)Nc2ccc(Cl)cc2)c(O)c1Cl.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea?
The InChIKey is MAUGLRRXFQVBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2OS/c1-7-10(16)6-11(13(20)12(7)17)19-14(21)18-9-4-2-8(15)3-5-9/h2-6,20H,1H3,(H2,18,19,21).
What are the key properties of 1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea?
1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea has a molecular weight of 361.68 g/mol, XLogP of 5.47, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea is sourced from PubChem (CID 87654577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).