S-prop-2-enyl 2-aminobenzenecarbothioate

C10H11NOS — CID 88781587

IUPACS-prop-2-enyl 2-aminobenzenecarbothioate
SMILESC=CCSC(=O)c1ccccc1N
InChIInChI=1S/C10H11NOS/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2
InChIKeySUIGHGUOYAIMPC-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.33
Rot. Bonds3

About S-prop-2-enyl 2-aminobenzenecarbothioate

S-prop-2-enyl 2-aminobenzenecarbothioate (PubChem CID 88781587) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is S-prop-2-enyl 2-aminobenzenecarbothioate.

Molecular Properties

Compound NameS-prop-2-enyl 2-aminobenzenecarbothioate
PubChem CID88781587
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC NameS-prop-2-enyl 2-aminobenzenecarbothioate
SMILESC=CCSC(=O)c1ccccc1N
InChIInChI=1S/C10H11NOS/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2
InChIKeySUIGHGUOYAIMPC-UHFFFAOYSA-N
XLogP2.33
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

prop-2-enylsulfanyl 2-aminobenzoate
CID 67872983
S-prop-2-enyl furan-2-carbothioate
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S-propan-2-yl 2-aminobenzenecarbothioate
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2-(1-prop-2-enylsulfonylethenyl)aniline
CID 142854294
prop-2-enyl 2-(2-aminophenyl)acetate
CID 67741343
3-amino-2-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 115930203
3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 61102392
bis(2-aminobenzamide);platinum(2+)
CID 50912239
CID 172796646
CID 172796646
2-aminobenzoate
CID 5459842
bis(2-aminobenzoic acid);nickel
CID 73156847

Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl 2-aminobenzenecarbothioate?
The IUPAC name of S-prop-2-enyl 2-aminobenzenecarbothioate (CID 88781587) is S-prop-2-enyl 2-aminobenzenecarbothioate.
What is the SMILES notation for S-prop-2-enyl 2-aminobenzenecarbothioate?
The canonical SMILES for S-prop-2-enyl 2-aminobenzenecarbothioate is C=CCSC(=O)c1ccccc1N.
What is the InChIKey of S-prop-2-enyl 2-aminobenzenecarbothioate?
The InChIKey is SUIGHGUOYAIMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2.
What are the key properties of S-prop-2-enyl 2-aminobenzenecarbothioate?
S-prop-2-enyl 2-aminobenzenecarbothioate has a molecular weight of 193.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl 2-aminobenzenecarbothioate is sourced from PubChem (CID 88781587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).