4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid

C12H15NO2S2 — CID 10492221

IUPAC4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid
SMILESCc1ccc(NC(=S)SCCCC(=O)O)cc1
InChIInChI=1S/C12H15NO2S2/c1-9-4-6-10(7-5-9)13-12(16)17-8-2-3-11(14)15/h4-7H,2-3,8H2,1H3,(H,13,16)(H,14,15)
InChIKeyGZMOROBJTXLNLC-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.29
Rot. Bonds5

About 4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid

4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid (PubChem CID 10492221) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid
PubChem CID10492221
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid
SMILESCc1ccc(NC(=S)SCCCC(=O)O)cc1
InChIInChI=1S/C12H15NO2S2/c1-9-4-6-10(7-5-9)13-12(16)17-8-2-3-11(14)15/h4-7H,2-3,8H2,1H3,(H,13,16)(H,14,15)
InChIKeyGZMOROBJTXLNLC-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid
CID 10732854
dodecanedioic acid;1,4-xylene
CID 66586315
heptyl N-phenylcarbamodithioate
CID 86226187
methyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate
CID 71677724
hexanoic acid;1,4-xylene
CID 23205671
4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834743
S-(3-oxopentyl) N-(4-methylphenyl)carbamothioate
CID 159727140
pentanedioic acid;toluene
CID 159822689
N-(4-methylphenyl)acetamide
CID 7684
1-(4-methylphenyl)-3-(octanoylamino)thiourea
CID 86107669
bis(decanedioic acid);tetrakis(4-methylbenzamide)
CID 139195155
N-(4-methylphenyl)pentanamide
CID 3662375

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid?
The IUPAC name of 4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid (CID 10492221) is 4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid?
The canonical SMILES for 4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid is Cc1ccc(NC(=S)SCCCC(=O)O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid?
The InChIKey is GZMOROBJTXLNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-9-4-6-10(7-5-9)13-12(16)17-8-2-3-11(14)15/h4-7H,2-3,8H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid?
4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid has a molecular weight of 269.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid is sourced from PubChem (CID 10492221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).