ethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine

C15H14N4S2 — CID 91472402

IUPACethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine
SMILESCC.c1ccc(Nc2ncnc3c2sc2ncsc23)cc1
InChIInChI=1S/C13H8N4S2.C2H6/c1-2-4-8(5-3-1)17-12-10-9(14-6-15-12)11-13(19-10)16-7-18-11;1-2/h1-7H,(H,14,15,17);1-2H3
InChIKeyQMHMWXFNSKVVIB-UHFFFAOYSA-N
MW314.44 g/mol
LogP5.07
Rot. Bonds2

About ethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine

ethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine (PubChem CID 91472402) has the molecular formula C15H14N4S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is ethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine.

Molecular Properties

Compound Nameethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine
PubChem CID91472402
Molecular FormulaC15H14N4S2
Molecular Weight314.44 g/mol
Exact Mass314.07
IUPAC Nameethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine
SMILESCC.c1ccc(Nc2ncnc3c2sc2ncsc23)cc1
InChIInChI=1S/C13H8N4S2.C2H6/c1-2-4-8(5-3-1)17-12-10-9(14-6-15-12)11-13(19-10)16-7-18-11;1-2/h1-7H,(H,14,15,17);1-2H3
InChIKeyQMHMWXFNSKVVIB-UHFFFAOYSA-N
XLogP5.07
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine with MolForge

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Related Compounds

7,9-Dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
CID 695484
Thiazolothieno[3,2-d]pyrimidine deriv. 76
CID 5328424
2-Pyrimidinamine, 4-(2,4-dimethyl-5-thiazolyl)-N-phenyl-
CID 6539280
4U5Bza9NL4
CID 9813424
2-Ethyl-4-(2-thiazolyl)thieno[3,2-d]pyrimidine
CID 9834769
N,12-dimethyl-4-phenyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 11173949
1-Phenyl-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea
CID 25138107
1-(3-Fluorophenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea
CID 25138112
1-Cyclohexyl-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea
CID 25138118
N,12-dimethyl-4-(1,2,3,6-tetrahydropyridin-1-yl)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 25263287
4-Anilinothieno[2,3-d]pyrimidine
CID 2477685
N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 2823823

Frequently Asked Questions

What is the IUPAC name of ethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine?
The IUPAC name of ethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine (CID 91472402) is ethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine.
What is the SMILES notation for ethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine?
The canonical SMILES for ethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine is CC.c1ccc(Nc2ncnc3c2sc2ncsc23)cc1.
What is the InChIKey of ethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine?
The InChIKey is QMHMWXFNSKVVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4S2.C2H6/c1-2-4-8(5-3-1)17-12-10-9(14-6-15-12)11-13(19-10)16-7-18-11;1-2/h1-7H,(H,14,15,17);1-2H3.
What are the key properties of ethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine?
ethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine has a molecular weight of 314.44 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-phenyl-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine is sourced from PubChem (CID 91472402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).