N-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide

C12H15NS2 — CID 3003328

IUPACN-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide
SMILESC=CCSc1ccc(C(=S)NCC)cc1
InChIInChI=1S/C12H15NS2/c1-3-9-15-11-7-5-10(6-8-11)12(14)13-4-2/h3,5-8H,1,4,9H2,2H3,(H,13,14)
InChIKeyHWWIDWYKYCBAEM-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.25
Rot. Bonds5

About N-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide

N-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide (PubChem CID 3003328) has the molecular formula C12H15NS2 and a molecular weight of 237.39 g/mol. Its IUPAC name is N-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound NameN-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide
PubChem CID3003328
Molecular FormulaC12H15NS2
Molecular Weight237.39 g/mol
Exact Mass237.06
IUPAC NameN-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide
SMILESC=CCSc1ccc(C(=S)NCC)cc1
InChIInChI=1S/C12H15NS2/c1-3-9-15-11-7-5-10(6-8-11)12(14)13-4-2/h3,5-8H,1,4,9H2,2H3,(H,13,14)
InChIKeyHWWIDWYKYCBAEM-UHFFFAOYSA-N
XLogP3.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide?
The IUPAC name of N-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide (CID 3003328) is N-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide.
What is the SMILES notation for N-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide?
The canonical SMILES for N-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide is C=CCSc1ccc(C(=S)NCC)cc1.
What is the InChIKey of N-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide?
The InChIKey is HWWIDWYKYCBAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS2/c1-3-9-15-11-7-5-10(6-8-11)12(14)13-4-2/h3,5-8H,1,4,9H2,2H3,(H,13,14).
What are the key properties of N-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide?
N-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide has a molecular weight of 237.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 3003328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).