prop-1-en-2-yl 3-[carbamothioyl-[(5-ethylthiophen-2-yl)methyl]amino]propanoate

C14H20N2O2S2 — CID 89090489

IUPACprop-1-en-2-yl 3-[carbamothioyl-[(5-ethylthiophen-2-yl)methyl]amino]propanoate
SMILESC=C(C)OC(=O)CCN(Cc1ccc(CC)s1)C(N)=S
InChIInChI=1S/C14H20N2O2S2/c1-4-11-5-6-12(20-11)9-16(14(15)19)8-7-13(17)18-10(2)3/h5-6H,2,4,7-9H2,1,3H3,(H2,15,19)
InChIKeyHMVBQERWWSLXJN-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.82
Rot. Bonds7

About prop-1-en-2-yl 3-[carbamothioyl-[(5-ethylthiophen-2-yl)methyl]amino]propanoate

prop-1-en-2-yl 3-[carbamothioyl-[(5-ethylthiophen-2-yl)methyl]amino]propanoate (PubChem CID 89090489) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is prop-1-en-2-yl 3-[carbamothioyl-[(5-ethylthiophen-2-yl)methyl]amino]propanoate.

Molecular Properties

Compound Nameprop-1-en-2-yl 3-[carbamothioyl-[(5-ethylthiophen-2-yl)methyl]amino]propanoate
PubChem CID89090489
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Nameprop-1-en-2-yl 3-[carbamothioyl-[(5-ethylthiophen-2-yl)methyl]amino]propanoate
SMILESC=C(C)OC(=O)CCN(Cc1ccc(CC)s1)C(N)=S
InChIInChI=1S/C14H20N2O2S2/c1-4-11-5-6-12(20-11)9-16(14(15)19)8-7-13(17)18-10(2)3/h5-6H,2,4,7-9H2,1,3H3,(H2,15,19)
InChIKeyHMVBQERWWSLXJN-UHFFFAOYSA-N
XLogP2.82
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 3-[carbamothioyl-[(5-ethylthiophen-2-yl)methyl]amino]propanoate?
The IUPAC name of prop-1-en-2-yl 3-[carbamothioyl-[(5-ethylthiophen-2-yl)methyl]amino]propanoate (CID 89090489) is prop-1-en-2-yl 3-[carbamothioyl-[(5-ethylthiophen-2-yl)methyl]amino]propanoate.
What is the SMILES notation for prop-1-en-2-yl 3-[carbamothioyl-[(5-ethylthiophen-2-yl)methyl]amino]propanoate?
The canonical SMILES for prop-1-en-2-yl 3-[carbamothioyl-[(5-ethylthiophen-2-yl)methyl]amino]propanoate is C=C(C)OC(=O)CCN(Cc1ccc(CC)s1)C(N)=S.
What is the InChIKey of prop-1-en-2-yl 3-[carbamothioyl-[(5-ethylthiophen-2-yl)methyl]amino]propanoate?
The InChIKey is HMVBQERWWSLXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-4-11-5-6-12(20-11)9-16(14(15)19)8-7-13(17)18-10(2)3/h5-6H,2,4,7-9H2,1,3H3,(H2,15,19).
What are the key properties of prop-1-en-2-yl 3-[carbamothioyl-[(5-ethylthiophen-2-yl)methyl]amino]propanoate?
prop-1-en-2-yl 3-[carbamothioyl-[(5-ethylthiophen-2-yl)methyl]amino]propanoate has a molecular weight of 312.46 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 3-[carbamothioyl-[(5-ethylthiophen-2-yl)methyl]amino]propanoate is sourced from PubChem (CID 89090489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).