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

C14H24N4O2S — CID 7461873

IUPAC(5S)-1-[(2R)-butan-2-yl]-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)N1C(=O)[C@@H](/C=N/CCCN(C)C)C(=O)NC1=S
InChIInChI=1S/C14H24N4O2S/c1-5-10(2)18-13(20)11(12(19)16-14(18)21)9-15-7-6-8-17(3)4/h9-11H,5-8H2,1-4H3,(H,16,19,21)/b15-9+/t10-,11+/m1/s1
InChIKeyHDGYMHPEFQGECN-JDTFSJQSSA-N
MW312.44 g/mol
LogP0.67
Rot. Bonds7

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

(5S)-1-[(2R)-butan-2-yl]-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7461873) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is (5S)-1-[(2R)-butan-2-yl]-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-1-[(2R)-butan-2-yl]-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7461873
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name(5S)-1-[(2R)-butan-2-yl]-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)N1C(=O)[C@@H](/C=N/CCCN(C)C)C(=O)NC1=S
InChIInChI=1S/C14H24N4O2S/c1-5-10(2)18-13(20)11(12(19)16-14(18)21)9-15-7-6-8-17(3)4/h9-11H,5-8H2,1-4H3,(H,16,19,21)/b15-9+/t10-,11+/m1/s1
InChIKeyHDGYMHPEFQGECN-JDTFSJQSSA-N
XLogP0.67
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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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Related Compounds

(5S)-1-[(2R)-butan-2-yl]-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7474444
(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 7368008
5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461760
3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium
CID 7474343
1-(2-chlorophenyl)-5-[3-(dimethylamino)propyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7368322
2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7066092
(5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461831
(5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7182866
1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7000283
5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7012012
5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 6996719
(5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 6996913

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2R)-butan-2-yl]-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-1-[(2R)-butan-2-yl]-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7461873) is (5S)-1-[(2R)-butan-2-yl]-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-1-[(2R)-butan-2-yl]-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-1-[(2R)-butan-2-yl]-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC[C@@H](C)N1C(=O)[C@@H](/C=N/CCCN(C)C)C(=O)NC1=S.
What is the InChIKey of (5S)-1-[(2R)-butan-2-yl]-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HDGYMHPEFQGECN-JDTFSJQSSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-5-10(2)18-13(20)11(12(19)16-14(18)21)9-15-7-6-8-17(3)4/h9-11H,5-8H2,1-4H3,(H,16,19,21)/b15-9+/t10-,11+/m1/s1.
What are the key properties of (5S)-1-[(2R)-butan-2-yl]-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-1-[(2R)-butan-2-yl]-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, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2R)-butan-2-yl]-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7461873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).