(5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H24N4O2S — CID 7368059

IUPAC(5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCN1C(=O)[C@H](/C=N/CCCN(C)C)C(=O)NC1=S
InChIInChI=1S/C14H24N4O2S/c1-4-5-9-18-13(20)11(12(19)16-14(18)21)10-15-7-6-8-17(2)3/h10-11H,4-9H2,1-3H3,(H,16,19,21)/b15-10+/t11-/m1/s1
InChIKeyUJTAGLRDOQSUGK-HGLKBHAMSA-N
MW312.44 g/mol
LogP0.67
Rot. Bonds8

About (5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7368059) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is (5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7368059
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name(5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCN1C(=O)[C@H](/C=N/CCCN(C)C)C(=O)NC1=S
InChIInChI=1S/C14H24N4O2S/c1-4-5-9-18-13(20)11(12(19)16-14(18)21)10-15-7-6-8-17(2)3/h10-11H,4-9H2,1-3H3,(H,16,19,21)/b15-10+/t11-/m1/s1
InChIKeyUJTAGLRDOQSUGK-HGLKBHAMSA-N
XLogP0.67
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7368059) is (5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCN1C(=O)[C@H](/C=N/CCCN(C)C)C(=O)NC1=S.
What is the InChIKey of (5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UJTAGLRDOQSUGK-HGLKBHAMSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-4-5-9-18-13(20)11(12(19)16-14(18)21)10-15-7-6-8-17(2)3/h10-11H,4-9H2,1-3H3,(H,16,19,21)/b15-10+/t11-/m1/s1.
What are the key properties of (5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 312.44 g/mol, XLogP of 0.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7368059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).