3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea

C16H16Cl2N2OS — CID 23990302

IUPAC3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea
SMILESCN(CC(O)c1ccccc1)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2N2OS/c1-20(10-15(21)11-5-3-2-4-6-11)16(22)19-12-7-8-13(17)14(18)9-12/h2-9,15,21H,10H2,1H3,(H,19,22)
InChIKeyDZEVVOZZSNJCKB-UHFFFAOYSA-N
MW355.29 g/mol
LogP4.36
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea

3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea (PubChem CID 23990302) has the molecular formula C16H16Cl2N2OS and a molecular weight of 355.29 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea
PubChem CID23990302
Molecular FormulaC16H16Cl2N2OS
Molecular Weight355.29 g/mol
Exact Mass354.04
IUPAC Name3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea
SMILESCN(CC(O)c1ccccc1)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2N2OS/c1-20(10-15(21)11-5-3-2-4-6-11)16(22)19-12-7-8-13(17)14(18)9-12/h2-9,15,21H,10H2,1H3,(H,19,22)
InChIKeyDZEVVOZZSNJCKB-UHFFFAOYSA-N
XLogP4.36
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 54.36
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-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea
CID 40648044
1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)-1-phenylethyl]urea
CID 24528764
3-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,2-dimethyl-3-phenylpropanamide
CID 119682920
3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 19464839
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 54991673
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea
CID 8768378
1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
CID 19653145
N-(3,4-dichlorophenyl)-3,3-diphenylpropanamide
CID 1019297
1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8619912
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7718956

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea (CID 23990302) is 3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea is CN(CC(O)c1ccccc1)C(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea?
The InChIKey is DZEVVOZZSNJCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2OS/c1-20(10-15(21)11-5-3-2-4-6-11)16(22)19-12-7-8-13(17)14(18)9-12/h2-9,15,21H,10H2,1H3,(H,19,22).
What are the key properties of 3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea?
3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea has a molecular weight of 355.29 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea is sourced from PubChem (CID 23990302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).