3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine

C16H16N6S — CID 144771347

IUPAC3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
SMILES[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)cnc1N
InChIInChI=1S/C16H16N6S/c17-6-9-5-10(7-19-14(9)18)22-15-13-11-3-1-2-4-12(11)23-16(13)21-8-20-15/h5-8,17H,1-4H2,(H2,18,19)(H,20,21,22)/b17-6+
InChIKeyDWVUTZGFSOOYGL-UBKPWBPPSA-N
MW324.41 g/mol
LogP3.29
Rot. Bonds3

About 3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine

3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine (PubChem CID 144771347) has the molecular formula C16H16N6S and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine.

Molecular Properties

Compound Name3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
PubChem CID144771347
Molecular FormulaC16H16N6S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC Name3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
SMILES[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)cnc1N
InChIInChI=1S/C16H16N6S/c17-6-9-5-10(7-19-14(9)18)22-15-13-11-3-1-2-4-12(11)23-16(13)21-8-20-15/h5-8,17H,1-4H2,(H2,18,19)(H,20,21,22)/b17-6+
InChIKeyDWVUTZGFSOOYGL-UBKPWBPPSA-N
XLogP3.29
TPSA100.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
CID 144771427
2-methanimidoyl-5-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144675936
4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 144771456
ethyl formate;2-methanimidoyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847696
2-methanimidoyl-5-propoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847528
2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide
CID 144847771
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-methylsulfinylformamide
CID 144847597
2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N,N-dimethylformamide
CID 144847779
N-quinolin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4088849
methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate
CID 144847682
2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847558
2-ethoxy-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propylformamide
CID 144847533

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine?
The IUPAC name of 3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine (CID 144771347) is 3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine.
What is the SMILES notation for 3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine?
The canonical SMILES for 3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine is [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)cnc1N.
What is the InChIKey of 3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine?
The InChIKey is DWVUTZGFSOOYGL-UBKPWBPPSA-N. The full InChI is InChI=1S/C16H16N6S/c17-6-9-5-10(7-19-14(9)18)22-15-13-11-3-1-2-4-12(11)23-16(13)21-8-20-15/h5-8,17H,1-4H2,(H2,18,19)(H,20,21,22)/b17-6+.
What are the key properties of 3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine?
3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine has a molecular weight of 324.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine is sourced from PubChem (CID 144771347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).