4-[bis(2-hydroxyethyl)amino]butanethioamide

C8H18N2O2S — CID 61235604

IUPAC4-[bis(2-hydroxyethyl)amino]butanethioamide
SMILESNC(=S)CCCN(CCO)CCO
InChIInChI=1S/C8H18N2O2S/c9-8(13)2-1-3-10(4-6-11)5-7-12/h11-12H,1-7H2,(H2,9,13)
InChIKeySQZQDWXXNYXOJS-UHFFFAOYSA-N
MW206.31 g/mol
LogP-0.66
Rot. Bonds8

About 4-[bis(2-hydroxyethyl)amino]butanethioamide

4-[bis(2-hydroxyethyl)amino]butanethioamide (PubChem CID 61235604) has the molecular formula C8H18N2O2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]butanethioamide.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)amino]butanethioamide
PubChem CID61235604
Molecular FormulaC8H18N2O2S
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC Name4-[bis(2-hydroxyethyl)amino]butanethioamide
SMILESNC(=S)CCCN(CCO)CCO
InChIInChI=1S/C8H18N2O2S/c9-8(13)2-1-3-10(4-6-11)5-7-12/h11-12H,1-7H2,(H2,9,13)
InChIKeySQZQDWXXNYXOJS-UHFFFAOYSA-N
XLogP-0.66
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[bis(2-hydroxyethyl)amino]butanethioamide?
The IUPAC name of 4-[bis(2-hydroxyethyl)amino]butanethioamide (CID 61235604) is 4-[bis(2-hydroxyethyl)amino]butanethioamide.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)amino]butanethioamide?
The canonical SMILES for 4-[bis(2-hydroxyethyl)amino]butanethioamide is NC(=S)CCCN(CCO)CCO.
What is the InChIKey of 4-[bis(2-hydroxyethyl)amino]butanethioamide?
The InChIKey is SQZQDWXXNYXOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S/c9-8(13)2-1-3-10(4-6-11)5-7-12/h11-12H,1-7H2,(H2,9,13).
What are the key properties of 4-[bis(2-hydroxyethyl)amino]butanethioamide?
4-[bis(2-hydroxyethyl)amino]butanethioamide has a molecular weight of 206.31 g/mol, XLogP of -0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)amino]butanethioamide is sourced from PubChem (CID 61235604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).