1,1-bis(2-hydroxyethyl)thiourea

C5H12N2O2S — CID 127513386

IUPAC1,1-bis(2-hydroxyethyl)thiourea
SMILESNC(=S)N(CCO)CCO
InChIInChI=1S/C5H12N2O2S/c6-5(10)7(1-3-8)2-4-9/h8-9H,1-4H2,(H2,6,10)
InChIKeyMTLCVXNOOJASTE-UHFFFAOYSA-N
MW164.23 g/mol
LogP-1.48
Rot. Bonds4

About 1,1-bis(2-hydroxyethyl)thiourea

1,1-bis(2-hydroxyethyl)thiourea (PubChem CID 127513386) has the molecular formula C5H12N2O2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 1,1-bis(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1,1-bis(2-hydroxyethyl)thiourea
PubChem CID127513386
Molecular FormulaC5H12N2O2S
Molecular Weight164.23 g/mol
Exact Mass164.06
IUPAC Name1,1-bis(2-hydroxyethyl)thiourea
SMILESNC(=S)N(CCO)CCO
InChIInChI=1S/C5H12N2O2S/c6-5(10)7(1-3-8)2-4-9/h8-9H,1-4H2,(H2,6,10)
InChIKeyMTLCVXNOOJASTE-UHFFFAOYSA-N
XLogP-1.48
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-1.48
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)thiourea?
The IUPAC name of 1,1-bis(2-hydroxyethyl)thiourea (CID 127513386) is 1,1-bis(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1,1-bis(2-hydroxyethyl)thiourea?
The canonical SMILES for 1,1-bis(2-hydroxyethyl)thiourea is NC(=S)N(CCO)CCO.
What is the InChIKey of 1,1-bis(2-hydroxyethyl)thiourea?
The InChIKey is MTLCVXNOOJASTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2S/c6-5(10)7(1-3-8)2-4-9/h8-9H,1-4H2,(H2,6,10).
What are the key properties of 1,1-bis(2-hydroxyethyl)thiourea?
1,1-bis(2-hydroxyethyl)thiourea has a molecular weight of 164.23 g/mol, XLogP of -1.48, 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)thiourea is sourced from PubChem (CID 127513386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).