[[2-(4-methoxyphenyl)-1,3-dithian-5-ylidene]amino] N-methylcarbamate

C13H16N2O3S2 — CID 134097621

IUPAC[[2-(4-methoxyphenyl)-1,3-dithian-5-ylidene]amino] N-methylcarbamate
SMILESCNC(=O)ON=C1CSC(c2ccc(OC)cc2)SC1
InChIInChI=1S/C13H16N2O3S2/c1-14-13(16)18-15-10-7-19-12(20-8-10)9-3-5-11(17-2)6-4-9/h3-6,12H,7-8H2,1-2H3,(H,14,16)/b15-10-
InChIKeyNOYXCCQQCYHGKM-GDNBJRDFSA-N
MW312.42 g/mol
LogP2.89
Rot. Bonds3

About [[2-(4-methoxyphenyl)-1,3-dithian-5-ylidene]amino] N-methylcarbamate

[[2-(4-methoxyphenyl)-1,3-dithian-5-ylidene]amino] N-methylcarbamate (PubChem CID 134097621) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is [[2-(4-methoxyphenyl)-1,3-dithian-5-ylidene]amino] N-methylcarbamate.

Molecular Properties

Compound Name[[2-(4-methoxyphenyl)-1,3-dithian-5-ylidene]amino] N-methylcarbamate
PubChem CID134097621
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name[[2-(4-methoxyphenyl)-1,3-dithian-5-ylidene]amino] N-methylcarbamate
SMILESCNC(=O)ON=C1CSC(c2ccc(OC)cc2)SC1
InChIInChI=1S/C13H16N2O3S2/c1-14-13(16)18-15-10-7-19-12(20-8-10)9-3-5-11(17-2)6-4-9/h3-6,12H,7-8H2,1-2H3,(H,14,16)/b15-10-
InChIKeyNOYXCCQQCYHGKM-GDNBJRDFSA-N
XLogP2.89
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-(4-methoxyphenyl)-1,3-dithian-5-ylidene]amino] N-methylcarbamate?
The IUPAC name of [[2-(4-methoxyphenyl)-1,3-dithian-5-ylidene]amino] N-methylcarbamate (CID 134097621) is [[2-(4-methoxyphenyl)-1,3-dithian-5-ylidene]amino] N-methylcarbamate.
What is the SMILES notation for [[2-(4-methoxyphenyl)-1,3-dithian-5-ylidene]amino] N-methylcarbamate?
The canonical SMILES for [[2-(4-methoxyphenyl)-1,3-dithian-5-ylidene]amino] N-methylcarbamate is CNC(=O)ON=C1CSC(c2ccc(OC)cc2)SC1.
What is the InChIKey of [[2-(4-methoxyphenyl)-1,3-dithian-5-ylidene]amino] N-methylcarbamate?
The InChIKey is NOYXCCQQCYHGKM-GDNBJRDFSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-14-13(16)18-15-10-7-19-12(20-8-10)9-3-5-11(17-2)6-4-9/h3-6,12H,7-8H2,1-2H3,(H,14,16)/b15-10-.
What are the key properties of [[2-(4-methoxyphenyl)-1,3-dithian-5-ylidene]amino] N-methylcarbamate?
[[2-(4-methoxyphenyl)-1,3-dithian-5-ylidene]amino] N-methylcarbamate has a molecular weight of 312.42 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4-methoxyphenyl)-1,3-dithian-5-ylidene]amino] N-methylcarbamate is sourced from PubChem (CID 134097621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).