[2-(butylamino)-2-oxoethyl]carbamothioic S-acid

C7H14N2O2S — CID 130217522

IUPAC[2-(butylamino)-2-oxoethyl]carbamothioic S-acid
SMILESCCCCNC(=O)CNC(=O)S
InChIInChI=1S/C7H14N2O2S/c1-2-3-4-8-6(10)5-9-7(11)12/h2-5H2,1H3,(H,8,10)(H2,9,11,12)
InChIKeyHGVULYSPLNODAS-UHFFFAOYSA-N
MW190.27 g/mol
LogP0.54
Rot. Bonds5

About [2-(butylamino)-2-oxoethyl]carbamothioic S-acid

[2-(butylamino)-2-oxoethyl]carbamothioic S-acid (PubChem CID 130217522) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl]carbamothioic S-acid.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl]carbamothioic S-acid
PubChem CID130217522
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Name[2-(butylamino)-2-oxoethyl]carbamothioic S-acid
SMILESCCCCNC(=O)CNC(=O)S
InChIInChI=1S/C7H14N2O2S/c1-2-3-4-8-6(10)5-9-7(11)12/h2-5H2,1H3,(H,8,10)(H2,9,11,12)
InChIKeyHGVULYSPLNODAS-UHFFFAOYSA-N
XLogP0.54
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(butylamino)-2-oxoethyl]butanamide
CID 112990615
N-butyl-2-(carbamoylamino)acetamide;propane
CID 142017204
2-[(2-bromoacetyl)amino]-N-butylacetamide
CID 82110073
N-butyl-2-(carbamothioylamino)acetamide
CID 86103798
octylcarbamothioic S-acid
CID 25085683
N-butyl-2-sulfanylacetamide;propane
CID 153354639
N-butyl-N'-pentylpropanediamide
CID 89202031
N-pentyl-2-(pentylamino)acetamide
CID 109005932
N-[2-(nonylamino)-2-oxoethyl]decanamide
CID 166872339
N-butyl-3-oxobutanamide
CID 5161533
2-(butylcarbamoylamino)-N-(2-methoxyethyl)acetamide
CID 115574241
(2S)-2-amino-N-[2-(butylamino)-2-oxoethyl]-3-methylbutanamide
CID 82962524

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl]carbamothioic S-acid?
The IUPAC name of [2-(butylamino)-2-oxoethyl]carbamothioic S-acid (CID 130217522) is [2-(butylamino)-2-oxoethyl]carbamothioic S-acid.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl]carbamothioic S-acid?
The canonical SMILES for [2-(butylamino)-2-oxoethyl]carbamothioic S-acid is CCCCNC(=O)CNC(=O)S.
What is the InChIKey of [2-(butylamino)-2-oxoethyl]carbamothioic S-acid?
The InChIKey is HGVULYSPLNODAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-2-3-4-8-6(10)5-9-7(11)12/h2-5H2,1H3,(H,8,10)(H2,9,11,12).
What are the key properties of [2-(butylamino)-2-oxoethyl]carbamothioic S-acid?
[2-(butylamino)-2-oxoethyl]carbamothioic S-acid has a molecular weight of 190.27 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl]carbamothioic S-acid is sourced from PubChem (CID 130217522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).