[(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium

C19H27N4O3S+ — CID 7596428

IUPAC[(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCCCN1C(=O)[C@@H](/C=N/C[C@H](c2ccc(OC)cc2)[NH+](C)C)C(=O)NC1=S
InChIInChI=1S/C19H26N4O3S/c1-5-10-23-18(25)15(17(24)21-19(23)27)11-20-12-16(22(2)3)13-6-8-14(26-4)9-7-13/h6-9,11,15-16H,5,10,12H2,1-4H3,(H,21,24,27)/p+1/b20-11+/t15-,16+/m0/s1
InChIKeyJZNUVRVOXZSXEN-PWIMYCEHSA-O
MW391.52 g/mol
LogP0.22
Rot. Bonds8

About [(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium

[(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 7596428) has the molecular formula C19H27N4O3S+ and a molecular weight of 391.52 g/mol. Its IUPAC name is [(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID7596428
Molecular FormulaC19H27N4O3S+
Molecular Weight391.52 g/mol
Exact Mass391.18
IUPAC Name[(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCCCN1C(=O)[C@@H](/C=N/C[C@H](c2ccc(OC)cc2)[NH+](C)C)C(=O)NC1=S
InChIInChI=1S/C19H26N4O3S/c1-5-10-23-18(25)15(17(24)21-19(23)27)11-20-12-16(22(2)3)13-6-8-14(26-4)9-7-13/h6-9,11,15-16H,5,10,12H2,1-4H3,(H,21,24,27)/p+1/b20-11+/t15-,16+/m0/s1
InChIKeyJZNUVRVOXZSXEN-PWIMYCEHSA-O
XLogP0.22
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium (CID 7596428) is [(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium is CCCN1C(=O)[C@@H](/C=N/C[C@H](c2ccc(OC)cc2)[NH+](C)C)C(=O)NC1=S.
What is the InChIKey of [(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is JZNUVRVOXZSXEN-PWIMYCEHSA-O. The full InChI is InChI=1S/C19H26N4O3S/c1-5-10-23-18(25)15(17(24)21-19(23)27)11-20-12-16(22(2)3)13-6-8-14(26-4)9-7-13/h6-9,11,15-16H,5,10,12H2,1-4H3,(H,21,24,27)/p+1/b20-11+/t15-,16+/m0/s1.
What are the key properties of [(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
[(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 391.52 g/mol, XLogP of 0.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[(5S)-4,6-dioxo-1-propyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 7596428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).