1,1,3-tris(2-hydroxyethyl)thiourea

C7H16N2O3S — CID 127069113

IUPAC1,1,3-tris(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)N(CCO)CCO
InChIInChI=1S/C7H16N2O3S/c10-4-1-8-7(13)9(2-5-11)3-6-12/h10-12H,1-6H2,(H,8,13)
InChIKeyWPEFCQYJIACLCT-UHFFFAOYSA-N
MW208.28 g/mol
LogP-1.86
Rot. Bonds6

About 1,1,3-tris(2-hydroxyethyl)thiourea

1,1,3-tris(2-hydroxyethyl)thiourea (PubChem CID 127069113) has the molecular formula C7H16N2O3S and a molecular weight of 208.28 g/mol. Its IUPAC name is 1,1,3-tris(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1,1,3-tris(2-hydroxyethyl)thiourea
PubChem CID127069113
Molecular FormulaC7H16N2O3S
Molecular Weight208.28 g/mol
Exact Mass208.09
IUPAC Name1,1,3-tris(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)N(CCO)CCO
InChIInChI=1S/C7H16N2O3S/c10-4-1-8-7(13)9(2-5-11)3-6-12/h10-12H,1-6H2,(H,8,13)
InChIKeyWPEFCQYJIACLCT-UHFFFAOYSA-N
XLogP-1.86
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Imidazolidinethione, 1-(2-hydroxyethyl)-
CID 2801741
(2-Hydroxyethyl)thiourea
CID 3254090
1,3-Bis[2-(2-hydroxyethylamino)ethyl]thiourea
CID 3780282
1,3,5-Triazine-2(1H)-thione, tetrahydro-5-(2-hydroxyethyl)-1-(hydroxymethyl)-
CID 3034896
1,3-Bis(2-hydroxyethyl)thiourea
CID 22411782
1-Ethyl-3-(2-hydroxyethyl)thiourea
CID 3281145
3-[Bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea
CID 134890913
3-(2-Fluoroethyl)-1-(2-hydroxyethyl)thiourea
CID 165508063
2,5-Diazahexan-1,6-dithionic amide, 2-[2-hydroxyethyl]-N,N'-dimethyl-
CID 5377232
2-{(2-Hydroxyethyl)[(methylamino)thioxomethyl]amino}ethan-1-ol
CID 4247442
1-(2-Hydroxyethyl)-3-methylthiourea
CID 4485431
2-(Dimethylamino)-2-(2-hydroxyethylamino)ethanol
CID 53708304

Frequently Asked Questions

What is the IUPAC name of 1,1,3-tris(2-hydroxyethyl)thiourea?
The IUPAC name of 1,1,3-tris(2-hydroxyethyl)thiourea (CID 127069113) is 1,1,3-tris(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1,1,3-tris(2-hydroxyethyl)thiourea?
The canonical SMILES for 1,1,3-tris(2-hydroxyethyl)thiourea is OCCNC(=S)N(CCO)CCO.
What is the InChIKey of 1,1,3-tris(2-hydroxyethyl)thiourea?
The InChIKey is WPEFCQYJIACLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3S/c10-4-1-8-7(13)9(2-5-11)3-6-12/h10-12H,1-6H2,(H,8,13).
What are the key properties of 1,1,3-tris(2-hydroxyethyl)thiourea?
1,1,3-tris(2-hydroxyethyl)thiourea has a molecular weight of 208.28 g/mol, XLogP of -1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tris(2-hydroxyethyl)thiourea is sourced from PubChem (CID 127069113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).