1,3-bis[2-(2-hydroxyethylamino)ethyl]thiourea

C9H22N4O2S — CID 3780282

IUPAC1,3-bis[2-(2-hydroxyethylamino)ethyl]thiourea
SMILESOCCNCCNC(=S)NCCNCCO
InChIInChI=1S/C9H22N4O2S/c14-7-5-10-1-3-12-9(16)13-4-2-11-6-8-15/h10-11,14-15H,1-8H2,(H2,12,13,16)
InChIKeyLHWGBJSRSPRLDD-UHFFFAOYSA-N
MW250.37 g/mol
LogP-2.39
Rot. Bonds10

About 1,3-bis[2-(2-hydroxyethylamino)ethyl]thiourea

1,3-bis[2-(2-hydroxyethylamino)ethyl]thiourea (PubChem CID 3780282) has the molecular formula C9H22N4O2S and a molecular weight of 250.37 g/mol. Its IUPAC name is 1,3-bis[2-(2-hydroxyethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1,3-bis[2-(2-hydroxyethylamino)ethyl]thiourea
PubChem CID3780282
Molecular FormulaC9H22N4O2S
Molecular Weight250.37 g/mol
Exact Mass250.15
IUPAC Name1,3-bis[2-(2-hydroxyethylamino)ethyl]thiourea
SMILESOCCNCCNC(=S)NCCNCCO
InChIInChI=1S/C9H22N4O2S/c14-7-5-10-1-3-12-9(16)13-4-2-11-6-8-15/h10-11,14-15H,1-8H2,(H2,12,13,16)
InChIKeyLHWGBJSRSPRLDD-UHFFFAOYSA-N
XLogP-2.39
TPSA88.58 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.37
LogP ≤ 5-2.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(2-hydroxyethylamino)ethyl]thiourea?
The IUPAC name of 1,3-bis[2-(2-hydroxyethylamino)ethyl]thiourea (CID 3780282) is 1,3-bis[2-(2-hydroxyethylamino)ethyl]thiourea.
What is the SMILES notation for 1,3-bis[2-(2-hydroxyethylamino)ethyl]thiourea?
The canonical SMILES for 1,3-bis[2-(2-hydroxyethylamino)ethyl]thiourea is OCCNCCNC(=S)NCCNCCO.
What is the InChIKey of 1,3-bis[2-(2-hydroxyethylamino)ethyl]thiourea?
The InChIKey is LHWGBJSRSPRLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N4O2S/c14-7-5-10-1-3-12-9(16)13-4-2-11-6-8-15/h10-11,14-15H,1-8H2,(H2,12,13,16).
What are the key properties of 1,3-bis[2-(2-hydroxyethylamino)ethyl]thiourea?
1,3-bis[2-(2-hydroxyethylamino)ethyl]thiourea has a molecular weight of 250.37 g/mol, XLogP of -2.39, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(2-hydroxyethylamino)ethyl]thiourea is sourced from PubChem (CID 3780282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).