13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione

C12H12N4S2 — CID 5151564

IUPAC13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione
SMILESCC1CCc2c(sc3ncn4[nH]c(=S)nc4c23)C1
InChIInChI=1S/C12H12N4S2/c1-6-2-3-7-8(4-6)18-11-9(7)10-14-12(17)15-16(10)5-13-11/h5-6H,2-4H2,1H3,(H,15,17)
InChIKeyIBAXEGOETZJWKB-UHFFFAOYSA-N
MW276.39 g/mol
LogP3.13
Rot. Bonds

About 13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione

13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione (PubChem CID 5151564) has the molecular formula C12H12N4S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione.

Molecular Properties

Compound Name13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione
PubChem CID5151564
Molecular FormulaC12H12N4S2
Molecular Weight276.39 g/mol
Exact Mass276.05
IUPAC Name13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione
SMILESCC1CCc2c(sc3ncn4[nH]c(=S)nc4c23)C1
InChIInChI=1S/C12H12N4S2/c1-6-2-3-7-8(4-6)18-11-9(7)10-14-12(17)15-16(10)5-13-11/h5-6H,2-4H2,1H3,(H,15,17)
InChIKeyIBAXEGOETZJWKB-UHFFFAOYSA-N
XLogP3.13
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione with MolForge

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Related Compounds

(13S)-4,13-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 919544
13-methyl-5-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2791840
3,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2790503
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
(13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 709233
(7R)-7-methyl-3-piperidin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 51494328
(7R)-3-[(4-fluorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 731255
(7S)-7-methyl-4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703878
(7R)-7-methyl-3-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 706081
3-(2,2-dimethylpropyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 70862894
(13R)-4-[1-(difluoromethyl)pyrazol-3-yl]-13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 51391653
3-[(2,2-dichlorocyclopropyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16619369

Frequently Asked Questions

What is the IUPAC name of 13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione?
The IUPAC name of 13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione (CID 5151564) is 13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione.
What is the SMILES notation for 13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione?
The canonical SMILES for 13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione is CC1CCc2c(sc3ncn4[nH]c(=S)nc4c23)C1.
What is the InChIKey of 13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione?
The InChIKey is IBAXEGOETZJWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S2/c1-6-2-3-7-8(4-6)18-11-9(7)10-14-12(17)15-16(10)5-13-11/h5-6H,2-4H2,1H3,(H,15,17).
What are the key properties of 13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione?
13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione has a molecular weight of 276.39 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-4-thione is sourced from PubChem (CID 5151564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).