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

C8H8Cl2N2OS — CID 169359962

IUPAC(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea
SMILESCc1c(Cl)cc(NC(N)=S)c(O)c1Cl
InChIInChI=1S/C8H8Cl2N2OS/c1-3-4(9)2-5(12-8(11)14)7(13)6(3)10/h2,13H,1H3,(H3,11,12,14)
InChIKeyKNXNBOAYKPQVRY-UHFFFAOYSA-N
MW251.14 g/mol
LogP2.66
Rot. Bonds1

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

(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea (PubChem CID 169359962) has the molecular formula C8H8Cl2N2OS and a molecular weight of 251.14 g/mol. Its IUPAC name is (3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea.

Molecular Properties

Compound Name(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea
PubChem CID169359962
Molecular FormulaC8H8Cl2N2OS
Molecular Weight251.14 g/mol
Exact Mass249.97
IUPAC Name(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea
SMILESCc1c(Cl)cc(NC(N)=S)c(O)c1Cl
InChIInChI=1S/C8H8Cl2N2OS/c1-3-4(9)2-5(12-8(11)14)7(13)6(3)10/h2,13H,1H3,(H3,11,12,14)
InChIKeyKNXNBOAYKPQVRY-UHFFFAOYSA-N
XLogP2.66
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.14
LogP ≤ 52.66
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

1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea
CID 87654577
ethyl N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
CID 102371943
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide
CID 59817322
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-methylprop-2-enamide
CID 4110221
1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea
CID 58828937
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)butanamide
CID 19093274
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 23566060
(4-bromo-2,5-dichlorophenyl)thiourea
CID 169356189
2,4-dichloro-3-methyl-6-[(4-methylsulfanylphenyl)methylamino]phenol
CID 87654888
(3-bromo-2-hydroxy-5-methoxyphenyl)thiourea
CID 169359991
(3,5-difluoro-2-methylphenyl)thiourea
CID 169359533

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea?
The IUPAC name of (3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea (CID 169359962) is (3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea.
What is the SMILES notation for (3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea?
The canonical SMILES for (3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea is Cc1c(Cl)cc(NC(N)=S)c(O)c1Cl.
What is the InChIKey of (3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea?
The InChIKey is KNXNBOAYKPQVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2OS/c1-3-4(9)2-5(12-8(11)14)7(13)6(3)10/h2,13H,1H3,(H3,11,12,14).
What are the key properties of (3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea?
(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea has a molecular weight of 251.14 g/mol, XLogP of 2.66, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea is sourced from PubChem (CID 169359962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).