1,1-bis(2-hydroxyethyl)-3-methylthiourea

C6H14N2O2S — CID 4247442

IUPAC1,1-bis(2-hydroxyethyl)-3-methylthiourea
SMILESCNC(=S)N(CCO)CCO
InChIInChI=1S/C6H14N2O2S/c1-7-6(11)8(2-4-9)3-5-10/h9-10H,2-5H2,1H3,(H,7,11)
InChIKeyWSEHAYQKVGLZRM-UHFFFAOYSA-N
MW178.26 g/mol
LogP-1.22
Rot. Bonds4

About 1,1-bis(2-hydroxyethyl)-3-methylthiourea

1,1-bis(2-hydroxyethyl)-3-methylthiourea (PubChem CID 4247442) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 1,1-bis(2-hydroxyethyl)-3-methylthiourea.

Molecular Properties

Compound Name1,1-bis(2-hydroxyethyl)-3-methylthiourea
PubChem CID4247442
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC Name1,1-bis(2-hydroxyethyl)-3-methylthiourea
SMILESCNC(=S)N(CCO)CCO
InChIInChI=1S/C6H14N2O2S/c1-7-6(11)8(2-4-9)3-5-10/h9-10H,2-5H2,1H3,(H,7,11)
InChIKeyWSEHAYQKVGLZRM-UHFFFAOYSA-N
XLogP-1.22
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-hydroxyethyl)-3-methylthiourea?
The IUPAC name of 1,1-bis(2-hydroxyethyl)-3-methylthiourea (CID 4247442) is 1,1-bis(2-hydroxyethyl)-3-methylthiourea.
What is the SMILES notation for 1,1-bis(2-hydroxyethyl)-3-methylthiourea?
The canonical SMILES for 1,1-bis(2-hydroxyethyl)-3-methylthiourea is CNC(=S)N(CCO)CCO.
What is the InChIKey of 1,1-bis(2-hydroxyethyl)-3-methylthiourea?
The InChIKey is WSEHAYQKVGLZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S/c1-7-6(11)8(2-4-9)3-5-10/h9-10H,2-5H2,1H3,(H,7,11).
What are the key properties of 1,1-bis(2-hydroxyethyl)-3-methylthiourea?
1,1-bis(2-hydroxyethyl)-3-methylthiourea has a molecular weight of 178.26 g/mol, XLogP of -1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-hydroxyethyl)-3-methylthiourea is sourced from PubChem (CID 4247442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).