1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea

C11H16N2OS — CID 2737944

IUPAC1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)NCCO)cc1
InChIInChI=1S/C11H16N2OS/c1-9-2-4-10(5-3-9)8-13-11(15)12-6-7-14/h2-5,14H,6-8H2,1H3,(H2,12,13,15)
InChIKeyZROGSXDQFGPYIU-UHFFFAOYSA-N
MW224.33 g/mol
LogP0.95
Rot. Bonds4

About 1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea

1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea (PubChem CID 2737944) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea
PubChem CID2737944
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)NCCO)cc1
InChIInChI=1S/C11H16N2OS/c1-9-2-4-10(5-3-9)8-13-11(15)12-6-7-14/h2-5,14H,6-8H2,1H3,(H2,12,13,15)
InChIKeyZROGSXDQFGPYIU-UHFFFAOYSA-N
XLogP0.95
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N'-(2-hydroxyethyl)thiourea
CID 2731003
N-(2-hydroxyethyl)benzenecarbothioamide
CID 2731056
N,N-dimethyl-N'-(4-methylbenzyl)thiourea
CID 2737949
1-Cyclohexyl-3-(4-methylbenzyl)thiourea
CID 4646958
5-Benzyl-1-(3-ethoxypropyl)-1,3,5-triazinane-2-thione
CID 1861041
5-Benzyl-1-(3-methoxypropyl)-1,3,5-triazinane-2-thione
CID 1865887
Thiourea, N-(phenylmethyl)-N'-2-propenyl-
CID 1581206
1-(4-Methylbenzyl)-2-thiourea
CID 1810724
3-Benzyl-1-methylthiourea
CID 2735489
1-(3-Ethoxypropyl)-3-(2-phenylethyl)thiourea
CID 2171134
N-benzyl-3-hydroxypiperidine-1-carbothioamide
CID 2960136
N-(1-phenylethyl)-4-morpholinecarbothioamide
CID 3516950

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea (CID 2737944) is 1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CNC(=S)NCCO)cc1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea?
The InChIKey is ZROGSXDQFGPYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-9-2-4-10(5-3-9)8-13-11(15)12-6-7-14/h2-5,14H,6-8H2,1H3,(H2,12,13,15).
What are the key properties of 1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea?
1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea has a molecular weight of 224.33 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 2737944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).