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

C20H21N5O3S — CID 23904925

IUPAC3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2sc3c(c2c(=O)n1N=Cc1ccc(N(C)C)c([N+](=O)[O-])c1)CCCC3
InChIInChI=1S/C20H21N5O3S/c1-12-22-19-18(14-6-4-5-7-17(14)29-19)20(26)24(12)21-11-13-8-9-15(23(2)3)16(10-13)25(27)28/h8-11H,4-7H2,1-3H3
InChIKeyCCQCIPGYVQNIHS-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.50
Rot. Bonds4

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

3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 23904925) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID23904925
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2sc3c(c2c(=O)n1N=Cc1ccc(N(C)C)c([N+](=O)[O-])c1)CCCC3
InChIInChI=1S/C20H21N5O3S/c1-12-22-19-18(14-6-4-5-7-17(14)29-19)20(26)24(12)21-11-13-8-9-15(23(2)3)16(10-13)25(27)28/h8-11H,4-7H2,1-3H3
InChIKeyCCQCIPGYVQNIHS-UHFFFAOYSA-N
XLogP3.50
TPSA93.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.50
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23988136
3-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6870375
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-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2306134
3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6894800
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)-[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
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-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729442
3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6904577
3-methyl-2-(2-nitrophenyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7492263

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 23904925) is 3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-methyl-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-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nc2sc3c(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-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is CCQCIPGYVQNIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-12-22-19-18(14-6-4-5-7-17(14)29-19)20(26)24(12)21-11-13-8-9-15(23(2)3)16(10-13)25(27)28/h8-11H,4-7H2,1-3H3.
What are the key properties of 3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 411.49 g/mol, XLogP of 3.50, 4 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-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23904925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).