[(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea

C14H15N5OS3 — CID 177397980

IUPAC[(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1sc2nc3sc(C)c(C)c3c(=O)n2c1C
InChIInChI=1S/C14H15N5OS3/c1-5-8(4)22-11-9(5)12(20)19-7(3)10(23-14(19)16-11)6(2)17-18-13(15)21/h1-4H3,(H3,15,18,21)/b17-6+
InChIKeyAVKYEBXLKWOFOF-UBKPWBPPSA-N
MW365.51 g/mol
LogP2.45
Rot. Bonds2

About [(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea

[(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea (PubChem CID 177397980) has the molecular formula C14H15N5OS3 and a molecular weight of 365.51 g/mol. Its IUPAC name is [(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea
PubChem CID177397980
Molecular FormulaC14H15N5OS3
Molecular Weight365.51 g/mol
Exact Mass365.04
IUPAC Name[(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1sc2nc3sc(C)c(C)c3c(=O)n2c1C
InChIInChI=1S/C14H15N5OS3/c1-5-8(4)22-11-9(5)12(20)19-7(3)10(23-14(19)16-11)6(2)17-18-13(15)21/h1-4H3,(H3,15,18,21)/b17-6+
InChIKeyAVKYEBXLKWOFOF-UBKPWBPPSA-N
XLogP2.45
TPSA84.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,5,12-trimethyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 101122728
[(E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino]thiourea
CID 14612310
ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate
CID 694417
2-amino-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 44726072
10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 139235545
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 28528656
5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 142673136
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 9177323
N-(2-methylpropyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23410676
(11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione
CID 155811621
N-[(2R)-butan-2-yl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2491812
2-[[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]acetamide
CID 8578066

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea (CID 177397980) is [(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1sc2nc3sc(C)c(C)c3c(=O)n2c1C.
What is the InChIKey of [(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea?
The InChIKey is AVKYEBXLKWOFOF-UBKPWBPPSA-N. The full InChI is InChI=1S/C14H15N5OS3/c1-5-8(4)22-11-9(5)12(20)19-7(3)10(23-14(19)16-11)6(2)17-18-13(15)21/h1-4H3,(H3,15,18,21)/b17-6+.
What are the key properties of [(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea?
[(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea has a molecular weight of 365.51 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea is sourced from PubChem (CID 177397980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).