3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H15Cl2N3OS — CID 6894800

IUPAC3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2sc3c(c2c(=O)n1/N=C/c1c(Cl)cccc1Cl)CCCC3
InChIInChI=1S/C18H15Cl2N3OS/c1-10-22-17-16(11-5-2-3-8-15(11)25-17)18(24)23(10)21-9-12-13(19)6-4-7-14(12)20/h4,6-7,9H,2-3,5,8H2,1H3/b21-9+
InChIKeyOEMAMYIIFRYHLE-ZVBGSRNCSA-N
MW392.31 g/mol
LogP4.83
Rot. Bonds2

About 3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 6894800) has the molecular formula C18H15Cl2N3OS and a molecular weight of 392.31 g/mol. Its IUPAC name is 3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID6894800
Molecular FormulaC18H15Cl2N3OS
Molecular Weight392.31 g/mol
Exact Mass391.03
IUPAC Name3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2sc3c(c2c(=O)n1/N=C/c1c(Cl)cccc1Cl)CCCC3
InChIInChI=1S/C18H15Cl2N3OS/c1-10-22-17-16(11-5-2-3-8-15(11)25-17)18(24)23(10)21-9-12-13(19)6-4-7-14(12)20/h4,6-7,9H,2-3,5,8H2,1H3/b21-9+
InChIKeyOEMAMYIIFRYHLE-ZVBGSRNCSA-N
XLogP4.83
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6870375
3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135601105
3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6038003
3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23904925
3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 136919369
2-ethyl-3-[(E)-(2-hydroxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135547538
2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2306134
3-[(2,6-difluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23795578
3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719105
N-[(2,6-dichlorophenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5186513
3-[(4-bromophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28690996
10-methyl-11-(4-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 583310

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 6894800) is 3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nc2sc3c(c2c(=O)n1/N=C/c1c(Cl)cccc1Cl)CCCC3.
What is the InChIKey of 3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is OEMAMYIIFRYHLE-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H15Cl2N3OS/c1-10-22-17-16(11-5-2-3-8-15(11)25-17)18(24)23(10)21-9-12-13(19)6-4-7-14(12)20/h4,6-7,9H,2-3,5,8H2,1H3/b21-9+.
What are the key properties of 3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 392.31 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6894800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).