ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate

C11H15N3O2S — CID 62926106

IUPACethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate
SMILESCCOC(=O)CCNc1ccnc(C(N)=S)c1
InChIInChI=1S/C11H15N3O2S/c1-2-16-10(15)4-6-13-8-3-5-14-9(7-8)11(12)17/h3,5,7H,2,4,6H2,1H3,(H2,12,17)(H,13,14)
InChIKeyBSFNCJWFUDWOLS-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.08
Rot. Bonds6

About ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate

ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate (PubChem CID 62926106) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate
PubChem CID62926106
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Nameethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate
SMILESCCOC(=O)CCNc1ccnc(C(N)=S)c1
InChIInChI=1S/C11H15N3O2S/c1-2-16-10(15)4-6-13-8-3-5-14-9(7-8)11(12)17/h3,5,7H,2,4,6H2,1H3,(H2,12,17)(H,13,14)
InChIKeyBSFNCJWFUDWOLS-UHFFFAOYSA-N
XLogP1.08
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate
CID 62925037
ethyl 3-[[2-(ethylamino)-4-pyridinyl]amino]propanoate
CID 113367744
methyl 3-[(2-carbamoyl-4-pyridinyl)amino]propanoate
CID 60926082
3-[(2-carbamothioyl-4-pyridinyl)amino]-N-propan-2-ylpropanamide
CID 113410632
4-(5-methoxypentylamino)pyridine-2-carbothioamide
CID 114130390
4-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-2-carbothioamide
CID 62926454
ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate
CID 62925746
ethyl 3-(3-carbamoylanilino)propanoate
CID 114003548
4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide
CID 114136901
4-(2,2-difluoroethylamino)pyridine-2-carbothioamide
CID 115407232
ethyl 3-(3,4-dibromoanilino)propanoate
CID 23052858
ethyl 3-anilinopropanoate
CID 10910393

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate?
The IUPAC name of ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate (CID 62926106) is ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate is CCOC(=O)CCNc1ccnc(C(N)=S)c1.
What is the InChIKey of ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate?
The InChIKey is BSFNCJWFUDWOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-2-16-10(15)4-6-13-8-3-5-14-9(7-8)11(12)17/h3,5,7H,2,4,6H2,1H3,(H2,12,17)(H,13,14).
What are the key properties of ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate?
ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate has a molecular weight of 253.33 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate is sourced from PubChem (CID 62926106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).