1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea

C15H13Cl3N2O2S — CID 87656382

IUPAC1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea
SMILESCC(O)c1cc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc(Cl)c1O
InChIInChI=1S/C15H13Cl3N2O2S/c1-7(21)12-5-11(6-13(18)14(12)22)20-15(23)19-10-3-8(16)2-9(17)4-10/h2-7,21-22H,1H3,(H2,19,20,23)
InChIKeyRTWSUHUSYCFFBG-UHFFFAOYSA-N
MW391.71 g/mol
LogP5.21
Rot. Bonds3

About 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea

1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea (PubChem CID 87656382) has the molecular formula C15H13Cl3N2O2S and a molecular weight of 391.71 g/mol. Its IUPAC name is 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea
PubChem CID87656382
Molecular FormulaC15H13Cl3N2O2S
Molecular Weight391.71 g/mol
Exact Mass389.98
IUPAC Name1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea
SMILESCC(O)c1cc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc(Cl)c1O
InChIInChI=1S/C15H13Cl3N2O2S/c1-7(21)12-5-11(6-13(18)14(12)22)20-15(23)19-10-3-8(16)2-9(17)4-10/h2-7,21-22H,1H3,(H2,19,20,23)
InChIKeyRTWSUHUSYCFFBG-UHFFFAOYSA-N
XLogP5.21
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.71
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]thiourea
CID 87655541
1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 87655256
1-(3,5-dichloro-2-hydroxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 87654899
1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87655156
4-chloro-2,6-bis(1-hydroxyethyl)phenol
CID 21162833
1-(3,5-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687859
1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 69012883
1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea
CID 174580390
1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea
CID 87656027
1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652400
N-[4-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954830
1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea
CID 69009211

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea?
The IUPAC name of 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea (CID 87656382) is 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea is CC(O)c1cc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc(Cl)c1O.
What is the InChIKey of 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea?
The InChIKey is RTWSUHUSYCFFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N2O2S/c1-7(21)12-5-11(6-13(18)14(12)22)20-15(23)19-10-3-8(16)2-9(17)4-10/h2-7,21-22H,1H3,(H2,19,20,23).
What are the key properties of 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea?
1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea has a molecular weight of 391.71 g/mol, XLogP of 5.21, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea is sourced from PubChem (CID 87656382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).