S-[3-[3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate

C16H21N3O4S — CID 146618389

IUPACS-[3-[3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate
SMILESCC(=O)SCCC(=O)NCC#Cc1cn(C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C16H21N3O4S/c1-11(20)24-9-7-13(21)17-8-5-6-12-10-19(16(2,3)4)15(23)18-14(12)22/h10H,7-9H2,1-4H3,(H,17,21)(H,18,22,23)
InChIKeyRWUCPRDUOBXLCL-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.43
Rot. Bonds4

About S-[3-[3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate

S-[3-[3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate (PubChem CID 146618389) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is S-[3-[3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate
PubChem CID146618389
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC NameS-[3-[3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate
SMILESCC(=O)SCCC(=O)NCC#Cc1cn(C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C16H21N3O4S/c1-11(20)24-9-7-13(21)17-8-5-6-12-10-19(16(2,3)4)15(23)18-14(12)22/h10H,7-9H2,1-4H3,(H,17,21)(H,18,22,23)
InChIKeyRWUCPRDUOBXLCL-UHFFFAOYSA-N
XLogP0.43
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-[3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate (CID 146618389) is S-[3-[3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-[3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-[3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate is CC(=O)SCCC(=O)NCC#Cc1cn(C(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of S-[3-[3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate?
The InChIKey is RWUCPRDUOBXLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-11(20)24-9-7-13(21)17-8-5-6-12-10-19(16(2,3)4)15(23)18-14(12)22/h10H,7-9H2,1-4H3,(H,17,21)(H,18,22,23).
What are the key properties of S-[3-[3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate?
S-[3-[3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate has a molecular weight of 351.43 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate is sourced from PubChem (CID 146618389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).