11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

C16H21N3O2S2 — CID 4509069

IUPAC11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESO=c1c2c3c(sc2[nH]c(=S)n1CCCN1CCOCC1)CCC3
InChIInChI=1S/C16H21N3O2S2/c20-15-13-11-3-1-4-12(11)23-14(13)17-16(22)19(15)6-2-5-18-7-9-21-10-8-18/h1-10H2,(H,17,22)
InChIKeyFWYPMLCOVWODRH-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.33
Rot. Bonds4

About 11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (PubChem CID 4509069) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.

Molecular Properties

Compound Name11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
PubChem CID4509069
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESO=c1c2c3c(sc2[nH]c(=S)n1CCCN1CCOCC1)CCC3
InChIInChI=1S/C16H21N3O2S2/c20-15-13-11-3-1-4-12(11)23-14(13)17-16(22)19(15)6-2-5-18-7-9-21-10-8-18/h1-10H2,(H,17,22)
InChIKeyFWYPMLCOVWODRH-UHFFFAOYSA-N
XLogP2.33
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one with MolForge

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Related Compounds

10-sulfanylidene-11-(4,4,4-trifluorobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 115520993
11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3792546
11-(oxolan-2-ylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3681356
11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 2171495
11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 713554
N,N,5-trimethyl-3-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 17370801
3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 812443
10-sulfanylidene-11-[2-(1,3-thiazol-4-yl)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 63825517
3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 736192
4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one
CID 2257915
2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 80583965
11-(3-ethylpentan-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 65039098

Frequently Asked Questions

What is the IUPAC name of 11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The IUPAC name of 11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (CID 4509069) is 11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.
What is the SMILES notation for 11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The canonical SMILES for 11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is O=c1c2c3c(sc2[nH]c(=S)n1CCCN1CCOCC1)CCC3.
What is the InChIKey of 11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The InChIKey is FWYPMLCOVWODRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c20-15-13-11-3-1-4-12(11)23-14(13)17-16(22)19(15)6-2-5-18-7-9-21-10-8-18/h1-10H2,(H,17,22).
What are the key properties of 11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one has a molecular weight of 351.50 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is sourced from PubChem (CID 4509069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).