1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H26N4O2S — CID 167197840

IUPAC1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(CC=C)C(=O)N(CCNC)C(=S)N(CCNC)C1=O
InChIInChI=1S/C16H26N4O2S/c1-5-7-16(8-6-2)13(21)19(11-9-17-3)15(23)20(14(16)22)12-10-18-4/h5-6,17-18H,1-2,7-12H2,3-4H3
InChIKeyJOWVZJGFPRMLAQ-UHFFFAOYSA-N
MW338.48 g/mol
LogP0.52
Rot. Bonds10

About 1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 167197840) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID167197840
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(CC=C)C(=O)N(CCNC)C(=S)N(CCNC)C1=O
InChIInChI=1S/C16H26N4O2S/c1-5-7-16(8-6-2)13(21)19(11-9-17-3)15(23)20(14(16)22)12-10-18-4/h5-6,17-18H,1-2,7-12H2,3-4H3
InChIKeyJOWVZJGFPRMLAQ-UHFFFAOYSA-N
XLogP0.52
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Barbituric acid, 5,5-diallyl-1-(N,N-diethylcarbamoylmethyl)-
CID 48422
5,5-Diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033358
Barbituric acid, 1-butyl-5,5-diallyl-
CID 141563
1-Ethyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
CID 67259344
1-(3-Methylbutyl)-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 20041142
1-Butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 139329495
1-(2,2-Dimethylpropyl)-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
CID 174641116
1,3-Dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 159149655

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 167197840) is 1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCC1(CC=C)C(=O)N(CCNC)C(=S)N(CCNC)C1=O.
What is the InChIKey of 1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JOWVZJGFPRMLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-5-7-16(8-6-2)13(21)19(11-9-17-3)15(23)20(14(16)22)12-10-18-4/h5-6,17-18H,1-2,7-12H2,3-4H3.
What are the key properties of 1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 338.48 g/mol, XLogP of 0.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 167197840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).