1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea

C17H20N2OS — CID 7942645

IUPAC1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(CCO)Cc2ccccc2)c1
InChIInChI=1S/C17H20N2OS/c1-14-6-5-9-16(12-14)18-17(21)19(10-11-20)13-15-7-3-2-4-8-15/h2-9,12,20H,10-11,13H2,1H3,(H,18,21)
InChIKeyCDYRKCNELLJHCT-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.19
Rot. Bonds5

About 1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea

1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea (PubChem CID 7942645) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea
PubChem CID7942645
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(CCO)Cc2ccccc2)c1
InChIInChI=1S/C17H20N2OS/c1-14-6-5-9-16(12-14)18-17(21)19(10-11-20)13-15-7-3-2-4-8-15/h2-9,12,20H,10-11,13H2,1H3,(H,18,21)
InChIKeyCDYRKCNELLJHCT-UHFFFAOYSA-N
XLogP3.19
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.19
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-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea
CID 5020523
2-[benzyl(2-hydroxyethyl)amino]-N-(3-methylphenyl)acetamide
CID 78822615
1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea
CID 8600195
1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea
CID 71885981
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide
CID 17382537
3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767
1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea
CID 2473173
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2157752
1-(N-benzylanilino)-3-(3-methylphenyl)thiourea
CID 8625167
3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanamide
CID 10495245
1-benzyl-3-(3-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146293

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea (CID 7942645) is 1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N(CCO)Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea?
The InChIKey is CDYRKCNELLJHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-14-6-5-9-16(12-14)18-17(21)19(10-11-20)13-15-7-3-2-4-8-15/h2-9,12,20H,10-11,13H2,1H3,(H,18,21).
What are the key properties of 1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea?
1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea has a molecular weight of 300.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 7942645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).