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

C17H14ClN3OS — CID 719105

IUPAC3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1N=Cc1cccc(Cl)c1)CCCC3
InChIInChI=1S/C17H14ClN3OS/c18-12-5-3-4-11(8-12)9-20-21-10-19-16-15(17(21)22)13-6-1-2-7-14(13)23-16/h3-5,8-10H,1-2,6-7H2
InChIKeyBXHBVVVWWDAZCW-UHFFFAOYSA-N
MW343.84 g/mol
LogP3.87
Rot. Bonds2

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

3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 719105) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID719105
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1N=Cc1cccc(Cl)c1)CCCC3
InChIInChI=1S/C17H14ClN3OS/c18-12-5-3-4-11(8-12)9-20-21-10-19-16-15(17(21)22)13-6-1-2-7-14(13)23-16/h3-5,8-10H,1-2,6-7H2
InChIKeyBXHBVVVWWDAZCW-UHFFFAOYSA-N
XLogP3.87
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 53.87
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-[(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23934348
3-[(2,6-difluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23795578
3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6038003
3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6903255
3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6904577
3-[[4-(diethylamino)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2350215
3-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 137172012
3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23737597
3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 42992186
(2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 39079076
3-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 124544178
3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2124015

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 719105) is 3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1N=Cc1cccc(Cl)c1)CCCC3.
What is the InChIKey of 3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BXHBVVVWWDAZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c18-12-5-3-4-11(8-12)9-20-21-10-19-16-15(17(21)22)13-6-1-2-7-14(13)23-16/h3-5,8-10H,1-2,6-7H2.
What are the key properties of 3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 343.84 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 719105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).