3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea

C13H20N2O3S — CID 23855801

IUPAC3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(CCO)CCO)cc1
InChIInChI=1S/C13H20N2O3S/c1-2-18-12-5-3-11(4-6-12)14-13(19)15(7-9-16)8-10-17/h3-6,16-17H,2,7-10H2,1H3,(H,14,19)
InChIKeyBRVXHUQRNZPQGR-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.07
Rot. Bonds7

About 3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea

3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea (PubChem CID 23855801) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea
PubChem CID23855801
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(CCO)CCO)cc1
InChIInChI=1S/C13H20N2O3S/c1-2-18-12-5-3-11(4-6-12)14-13(19)15(7-9-16)8-10-17/h3-6,16-17H,2,7-10H2,1H3,(H,14,19)
InChIKeyBRVXHUQRNZPQGR-UHFFFAOYSA-N
XLogP1.07
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea
CID 8627705
3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1176883
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
3-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)carbamothioylamino]-1-methylthiourea
CID 2370211
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea
CID 1175201
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
3-(4-ethoxyphenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 4122094
2-[bis(2-hydroxyethyl)amino]-N-(4-ethoxyphenyl)acetamide
CID 60686420
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)thiourea
CID 1137300
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea
CID 4983571

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea?
The IUPAC name of 3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea (CID 23855801) is 3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea is CCOc1ccc(NC(=S)N(CCO)CCO)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea?
The InChIKey is BRVXHUQRNZPQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-2-18-12-5-3-11(4-6-12)14-13(19)15(7-9-16)8-10-17/h3-6,16-17H,2,7-10H2,1H3,(H,14,19).
What are the key properties of 3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea?
3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea has a molecular weight of 284.38 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea is sourced from PubChem (CID 23855801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).