(carbamothioylamino) 2-chlorobutanoate

C5H9ClN2O2S — CID 174728409

IUPAC(carbamothioylamino) 2-chlorobutanoate
SMILESCCC(Cl)C(=O)ONC(N)=S
InChIInChI=1S/C5H9ClN2O2S/c1-2-3(6)4(9)10-8-5(7)11/h3H,2H2,1H3,(H3,7,8,11)
InChIKeyGBBCEIJWUJTZDP-UHFFFAOYSA-N
MW196.66 g/mol
LogP0.30
Rot. Bonds2

About (carbamothioylamino) 2-chlorobutanoate

(carbamothioylamino) 2-chlorobutanoate (PubChem CID 174728409) has the molecular formula C5H9ClN2O2S and a molecular weight of 196.66 g/mol. Its IUPAC name is (carbamothioylamino) 2-chlorobutanoate.

Molecular Properties

Compound Name(carbamothioylamino) 2-chlorobutanoate
PubChem CID174728409
Molecular FormulaC5H9ClN2O2S
Molecular Weight196.66 g/mol
Exact Mass196.01
IUPAC Name(carbamothioylamino) 2-chlorobutanoate
SMILESCCC(Cl)C(=O)ONC(N)=S
InChIInChI=1S/C5H9ClN2O2S/c1-2-3(6)4(9)10-8-5(7)11/h3H,2H2,1H3,(H3,7,8,11)
InChIKeyGBBCEIJWUJTZDP-UHFFFAOYSA-N
XLogP0.30
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.66
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl 2-chlorobutanoate
CID 527679
CID 91532405
CID 91532405
2-chlorobutanoate
CID 22062893
O-(1-chloropropyl) carbamothioate
CID 175179302
ethyl 3-(carbamothioylamino)pentanoate
CID 142892451
ethyl 2-(carbamothioylamino)propanoate
CID 61498979
2-chlorobutanoic acid;ethyl acetate
CID 161175500
ethyl 3,5-dichloro-4-oxoheptanoate
CID 131858141
3-chloro-2-oxopentanoic acid
CID 87224435
sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride
CID 175370370
2-(2-ethylbutylamino)oxyacetamide
CID 112673147
2-(propylaminooxy)acetamide
CID 112673221

Frequently Asked Questions

What is the IUPAC name of (carbamothioylamino) 2-chlorobutanoate?
The IUPAC name of (carbamothioylamino) 2-chlorobutanoate (CID 174728409) is (carbamothioylamino) 2-chlorobutanoate.
What is the SMILES notation for (carbamothioylamino) 2-chlorobutanoate?
The canonical SMILES for (carbamothioylamino) 2-chlorobutanoate is CCC(Cl)C(=O)ONC(N)=S.
What is the InChIKey of (carbamothioylamino) 2-chlorobutanoate?
The InChIKey is GBBCEIJWUJTZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClN2O2S/c1-2-3(6)4(9)10-8-5(7)11/h3H,2H2,1H3,(H3,7,8,11).
What are the key properties of (carbamothioylamino) 2-chlorobutanoate?
(carbamothioylamino) 2-chlorobutanoate has a molecular weight of 196.66 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (carbamothioylamino) 2-chlorobutanoate is sourced from PubChem (CID 174728409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).