N-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C23H23BrN4O2S — CID 46174715

IUPACN-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC=CCOc1cc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc(OCC=C)c1Br
InChIInChI=1S/C23H23BrN4O2S/c1-3-9-29-17-11-15(12-18(21(17)24)30-10-4-2)13-27-28-22-20-16-7-5-6-8-19(16)31-23(20)26-14-25-22/h3-4,11-14H,1-2,5-10H2,(H,25,26,28)/b27-13+
InChIKeyJNWKAKTVAACCHF-UVHMKAGCSA-N
MW499.43 g/mol
LogP5.91
Rot. Bonds9

About N-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 46174715) has the molecular formula C23H23BrN4O2S and a molecular weight of 499.43 g/mol. Its IUPAC name is N-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID46174715
Molecular FormulaC23H23BrN4O2S
Molecular Weight499.43 g/mol
Exact Mass498.07
IUPAC NameN-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC=CCOc1cc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc(OCC=C)c1Br
InChIInChI=1S/C23H23BrN4O2S/c1-3-9-29-17-11-15(12-18(21(17)24)30-10-4-2)13-27-28-22-20-16-7-5-6-8-19(16)31-23(20)26-14-25-22/h3-4,11-14H,1-2,5-10H2,(H,25,26,28)/b27-13+
InChIKeyJNWKAKTVAACCHF-UVHMKAGCSA-N
XLogP5.91
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-bromo-6-methoxy-4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 3135530
2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol
CID 171145105
2-methoxy-4-[(Z)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]phenol
CID 135938380
N-[(4-fluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3148106
methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
CID 3856017
N-[(Z)-(2-methylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58379466
N-(thiophen-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2815110
N-[(E)-naphthalen-1-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 46174660
2-[4-[(Z)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]phenoxy]acetate
CID 9409283
N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 6084654
5-ethoxy-2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 135459550
2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 135437719

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 46174715) is N-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is C=CCOc1cc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc(OCC=C)c1Br.
What is the InChIKey of N-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JNWKAKTVAACCHF-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H23BrN4O2S/c1-3-9-29-17-11-15(12-18(21(17)24)30-10-4-2)13-27-28-22-20-16-7-5-6-8-19(16)31-23(20)26-14-25-22/h3-4,11-14H,1-2,5-10H2,(H,25,26,28)/b27-13+.
What are the key properties of N-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 499.43 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46174715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).