2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide

C22H29N5OS2 — CID 144966918

IUPAC2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide
SMILESCCN(C)C=O.CCc1cc(N)c(S)cc1Nc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C18H20N4S2.C4H9NO/c1-2-10-7-12(19)14(23)8-13(10)22-17-16-11-5-3-4-6-15(11)24-18(16)21-9-20-17;1-3-5(2)4-6/h7-9,23H,2-6,19H2,1H3,(H,20,21,22);4H,3H2,1-2H3
InChIKeyXFOVLZQOOPGVOX-UHFFFAOYSA-N
MW443.64 g/mol
LogP4.84
Rot. Bonds5

About 2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide

2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide (PubChem CID 144966918) has the molecular formula C22H29N5OS2 and a molecular weight of 443.64 g/mol. Its IUPAC name is 2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide.

Molecular Properties

Compound Name2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide
PubChem CID144966918
Molecular FormulaC22H29N5OS2
Molecular Weight443.64 g/mol
Exact Mass443.18
IUPAC Name2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide
SMILESCCN(C)C=O.CCc1cc(N)c(S)cc1Nc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C18H20N4S2.C4H9NO/c1-2-10-7-12(19)14(23)8-13(10)22-17-16-11-5-3-4-6-15(11)24-18(16)21-9-20-17;1-3-5(2)4-6/h7-9,23H,2-6,19H2,1H3,(H,20,21,22);4H,3H2,1-2H3
InChIKeyXFOVLZQOOPGVOX-UHFFFAOYSA-N
XLogP4.84
TPSA84.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide
CID 144966898
2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;ethyl formate
CID 144966945
2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3,3-difluoroazetidine-1-carbaldehyde
CID 144966876
2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;4-oxopiperidine-1-carbaldehyde
CID 144966924
2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine
CID 144966885
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
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-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144675936
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-amino-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde
CID 144966884
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
N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21009767

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide?
The IUPAC name of 2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide (CID 144966918) is 2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide.
What is the SMILES notation for 2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide?
The canonical SMILES for 2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide is CCN(C)C=O.CCc1cc(N)c(S)cc1Nc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide?
The InChIKey is XFOVLZQOOPGVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S2.C4H9NO/c1-2-10-7-12(19)14(23)8-13(10)22-17-16-11-5-3-4-6-15(11)24-18(16)21-9-20-17;1-3-5(2)4-6/h7-9,23H,2-6,19H2,1H3,(H,20,21,22);4H,3H2,1-2H3.
What are the key properties of 2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide?
2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide has a molecular weight of 443.64 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide is sourced from PubChem (CID 144966918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).