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

C24H32N6O2S — CID 144847533

IUPAC2-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
SMILESCCCN(C)C=O.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(OCC)cc1N
InChIInChI=1S/C19H21N5OS.C5H11NO/c1-2-25-15-8-13(21)11(9-20)7-14(15)24-18-17-12-5-3-4-6-16(12)26-19(17)23-10-22-18;1-3-4-6(2)5-7/h7-10,20H,2-6,21H2,1H3,(H,22,23,24);5H,3-4H2,1-2H3/b20-9+;
InChIKeyAKVPFEQXXQSYEQ-NFLPFLSFSA-N
MW468.63 g/mol
LogP4.78
Rot. Bonds8

About 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

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 (PubChem CID 144847533) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID144847533
Molecular FormulaC24H32N6O2S
Molecular Weight468.63 g/mol
Exact Mass468.23
IUPAC Name2-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
SMILESCCCN(C)C=O.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(OCC)cc1N
InChIInChI=1S/C19H21N5OS.C5H11NO/c1-2-25-15-8-13(21)11(9-20)7-14(15)24-18-17-12-5-3-4-6-16(12)26-19(17)23-10-22-18;1-3-4-6(2)5-7/h7-10,20H,2-6,21H2,1H3,(H,22,23,24);5H,3-4H2,1-2H3/b20-9+;
InChIKeyAKVPFEQXXQSYEQ-NFLPFLSFSA-N
XLogP4.78
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-N-methylformamide;2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847660
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-(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
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
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-methanimidoyl-5-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144675936
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;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde
CID 144847803
6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide
CID 144771340
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
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-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde
CID 144847537

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(C)C=O.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(OCC)cc1N.
What is the InChIKey of 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?
The InChIKey is AKVPFEQXXQSYEQ-NFLPFLSFSA-N. The full InChI is InChI=1S/C19H21N5OS.C5H11NO/c1-2-25-15-8-13(21)11(9-20)7-14(15)24-18-17-12-5-3-4-6-16(12)26-19(17)23-10-22-18;1-3-4-6(2)5-7/h7-10,20H,2-6,21H2,1H3,(H,22,23,24);5H,3-4H2,1-2H3/b20-9+;.
What are the key properties of 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?
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 has a molecular weight of 468.63 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144847533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).