4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid

C12H15NO2S2 — CID 82178711

IUPAC4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
SMILESNC(=S)c1cccc(CSCCCC(=O)O)c1
InChIInChI=1S/C12H15NO2S2/c13-12(16)10-4-1-3-9(7-10)8-17-6-2-5-11(14)15/h1,3-4,7H,2,5-6,8H2,(H2,13,16)(H,14,15)
InChIKeyNYQBPDAEVIHOST-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.42
Rot. Bonds7

About 4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid

4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid (PubChem CID 82178711) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
PubChem CID82178711
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
SMILESNC(=S)c1cccc(CSCCCC(=O)O)c1
InChIInChI=1S/C12H15NO2S2/c13-12(16)10-4-1-3-9(7-10)8-17-6-2-5-11(14)15/h1,3-4,7H,2,5-6,8H2,(H2,13,16)(H,14,15)
InChIKeyNYQBPDAEVIHOST-UHFFFAOYSA-N
XLogP2.42
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.42
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

3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
CID 82178387
4-benzylsulfanylbutanoic acid
CID 22388924
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid
CID 117097914
3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid
CID 94804925
5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid
CID 117097942
2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate
CID 82177858
3-(3-aminopropylsulfanylmethyl)benzohydrazide
CID 66219490
6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid
CID 117098055
2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
CID 82177758
3-[[3-(cyclopentylamino)-3-oxopropyl]sulfanylmethyl]benzamide
CID 75369768
benzene-1,3-dicarboxamide;hexanedioic acid
CID 175137558

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid (CID 82178711) is 4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid is NC(=S)c1cccc(CSCCCC(=O)O)c1.
What is the InChIKey of 4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid?
The InChIKey is NYQBPDAEVIHOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c13-12(16)10-4-1-3-9(7-10)8-17-6-2-5-11(14)15/h1,3-4,7H,2,5-6,8H2,(H2,13,16)(H,14,15).
What are the key properties of 4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid?
4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid has a molecular weight of 269.39 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 82178711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).