3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid

C10H17NO3S2 — CID 119093220

IUPAC3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid
SMILESCCCCN(C(C)=O)C(=S)SCCC(=O)O
InChIInChI=1S/C10H17NO3S2/c1-3-4-6-11(8(2)12)10(15)16-7-5-9(13)14/h3-7H2,1-2H3,(H,13,14)
InChIKeySWSZMNBPBYMXNJ-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.13
Rot. Bonds6

About 3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid

3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid (PubChem CID 119093220) has the molecular formula C10H17NO3S2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid
PubChem CID119093220
Molecular FormulaC10H17NO3S2
Molecular Weight263.38 g/mol
Exact Mass263.06
IUPAC Name3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid
SMILESCCCCN(C(C)=O)C(=S)SCCC(=O)O
InChIInChI=1S/C10H17NO3S2/c1-3-4-6-11(8(2)12)10(15)16-7-5-9(13)14/h3-7H2,1-2H3,(H,13,14)
InChIKeySWSZMNBPBYMXNJ-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetyl(pentyl)carbamic acid
CID 87957714
N-acetyl-N-decylacetamide
CID 57029087
bis(N,N-dibutylbutan-1-amine);pentanedioic acid
CID 173189158
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
3-dithiocarboxysulfanylpropanoic acid;2-methylidenehexanoic acid
CID 87570355
11-(dimethylcarbamothioylsulfanyl)undecanoic acid
CID 15448416
acetic acid;pentanoic acid
CID 87061456
4-[butyl(ethyl)amino]butanoic acid
CID 20991778
deuteride;octanoic acid
CID 159363427
2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
CID 166675580
CID 131881076
CID 131881076
butanoic acid;octakis(hexane)
CID 173316169

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid?
The IUPAC name of 3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid (CID 119093220) is 3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid is CCCCN(C(C)=O)C(=S)SCCC(=O)O.
What is the InChIKey of 3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid?
The InChIKey is SWSZMNBPBYMXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S2/c1-3-4-6-11(8(2)12)10(15)16-7-5-9(13)14/h3-7H2,1-2H3,(H,13,14).
What are the key properties of 3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid?
3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid has a molecular weight of 263.38 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid is sourced from PubChem (CID 119093220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).