(3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate

C10H13N3OS2 — CID 127028092

IUPAC(3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate
SMILESNC(=O)CCSC(=S)NCc1cccnc1
InChIInChI=1S/C10H13N3OS2/c11-9(14)3-5-16-10(15)13-7-8-2-1-4-12-6-8/h1-2,4,6H,3,5,7H2,(H2,11,14)(H,13,15)
InChIKeyFXJMRZXWWPYAOJ-UHFFFAOYSA-N
MW255.37 g/mol
LogP1.06
Rot. Bonds5

About (3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate

(3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127028092) has the molecular formula C10H13N3OS2 and a molecular weight of 255.37 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127028092
Molecular FormulaC10H13N3OS2
Molecular Weight255.37 g/mol
Exact Mass255.05
IUPAC Name(3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate
SMILESNC(=O)CCSC(=S)NCc1cccnc1
InChIInChI=1S/C10H13N3OS2/c11-9(14)3-5-16-10(15)13-7-8-2-1-4-12-6-8/h1-2,4,6H,3,5,7H2,(H2,11,14)(H,13,15)
InChIKeyFXJMRZXWWPYAOJ-UHFFFAOYSA-N
XLogP1.06
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of (3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate (CID 127028092) is (3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for (3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for (3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate is NC(=O)CCSC(=S)NCc1cccnc1.
What is the InChIKey of (3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is FXJMRZXWWPYAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS2/c11-9(14)3-5-16-10(15)13-7-8-2-1-4-12-6-8/h1-2,4,6H,3,5,7H2,(H2,11,14)(H,13,15).
What are the key properties of (3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate?
(3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 255.37 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127028092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).