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

C21H23N5O3S — CID 23988136

IUPAC3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCc1nc2sc3c(c2c(=O)n1N=Cc1ccc(N(C)C)c([N+](=O)[O-])c1)CCCC3
InChIInChI=1S/C21H23N5O3S/c1-4-18-23-20-19(14-7-5-6-8-17(14)30-20)21(27)25(18)22-12-13-9-10-15(24(2)3)16(11-13)26(28)29/h9-12H,4-8H2,1-3H3
InChIKeyVPARBDREZVQLBW-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.76
Rot. Bonds5

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

3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 23988136) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID23988136
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCc1nc2sc3c(c2c(=O)n1N=Cc1ccc(N(C)C)c([N+](=O)[O-])c1)CCCC3
InChIInChI=1S/C21H23N5O3S/c1-4-18-23-20-19(14-7-5-6-8-17(14)30-20)21(27)25(18)22-12-13-9-10-15(24(2)3)16(11-13)26(28)29/h9-12H,4-8H2,1-3H3
InChIKeyVPARBDREZVQLBW-UHFFFAOYSA-N
XLogP3.76
TPSA93.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23904925
2-ethyl-3-[(E)-(2-hydroxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135547538
3-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6870375
2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2306134
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
3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6167405
3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135772127
3-[[4-(diethylamino)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2350215
3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135601105
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide
CID 3903857
3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6894800
3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773808

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 23988136) is 3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCc1nc2sc3c(c2c(=O)n1N=Cc1ccc(N(C)C)c([N+](=O)[O-])c1)CCCC3.
What is the InChIKey of 3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VPARBDREZVQLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-4-18-23-20-19(14-7-5-6-8-17(14)30-20)21(27)25(18)22-12-13-9-10-15(24(2)3)16(11-13)26(28)29/h9-12H,4-8H2,1-3H3.
What are the key properties of 3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 425.51 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23988136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).