5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine

C21H19N5S — CID 162488879

IUPAC5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine
SMILES[H]/N=C/c1c(N)ccc2nc(-c3ccc4sc(N)nc4c3)c3c(c12)CCCC3
InChIInChI=1S/C21H19N5S/c22-10-14-15(23)6-7-16-19(14)12-3-1-2-4-13(12)20(25-16)11-5-8-18-17(9-11)26-21(24)27-18/h5-10,22H,1-4,23H2,(H2,24,26)/b22-10+
InChIKeyLIAQBNQNPUFYEX-LSHDLFTRSA-N
MW373.49 g/mol
LogP4.55
Rot. Bonds2

About 5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine

5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine (PubChem CID 162488879) has the molecular formula C21H19N5S and a molecular weight of 373.49 g/mol. Its IUPAC name is 5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine
PubChem CID162488879
Molecular FormulaC21H19N5S
Molecular Weight373.49 g/mol
Exact Mass373.14
IUPAC Name5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine
SMILES[H]/N=C/c1c(N)ccc2nc(-c3ccc4sc(N)nc4c3)c3c(c12)CCCC3
InChIInChI=1S/C21H19N5S/c22-10-14-15(23)6-7-16-19(14)12-3-1-2-4-13(12)20(25-16)11-5-8-18-17(9-11)26-21(24)27-18/h5-10,22H,1-4,23H2,(H2,24,26)/b22-10+
InChIKeyLIAQBNQNPUFYEX-LSHDLFTRSA-N
XLogP4.55
TPSA101.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 142445238
9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine
CID 170223225
6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 142445706
2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane
CID 142445744
6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 174084884
1-methanimidoyl-6-[4-(methylamino)piperidin-1-yl]-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 142445734
4-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-9-methanimidoyl-2,3-dihydro-1H-cyclopenta[c]quinolin-8-amine
CID 174085157
2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline
CID 142445263
4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol
CID 170221387
4-(4-amino-3-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)phenol
CID 142445718
5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine
CID 174116549
2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide
CID 142445921

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine (CID 162488879) is 5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine is [H]/N=C/c1c(N)ccc2nc(-c3ccc4sc(N)nc4c3)c3c(c12)CCCC3.
What is the InChIKey of 5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine?
The InChIKey is LIAQBNQNPUFYEX-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H19N5S/c22-10-14-15(23)6-7-16-19(14)12-3-1-2-4-13(12)20(25-16)11-5-8-18-17(9-11)26-21(24)27-18/h5-10,22H,1-4,23H2,(H2,24,26)/b22-10+.
What are the key properties of 5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine?
5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine has a molecular weight of 373.49 g/mol, XLogP of 4.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162488879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).