N-[4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]propanamide

C21H21N3OS2 — CID 23963579

IUPACN-[4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(/N=c2\ssc3c2-c2ccccc2NC3(C)C)cc1
InChIInChI=1S/C21H21N3OS2/c1-4-17(25)22-13-9-11-14(12-10-13)23-20-18-15-7-5-6-8-16(15)24-21(2,3)19(18)26-27-20/h5-12,24H,4H2,1-3H3,(H,22,25)/b23-20-
InChIKeyMRPWBRXCSPCTLX-ATJXCDBQSA-N
MW395.55 g/mol
LogP5.72
Rot. Bonds3

About N-[4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]propanamide

N-[4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]propanamide (PubChem CID 23963579) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-[4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]propanamide
PubChem CID23963579
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC NameN-[4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(/N=c2\ssc3c2-c2ccccc2NC3(C)C)cc1
InChIInChI=1S/C21H21N3OS2/c1-4-17(25)22-13-9-11-14(12-10-13)23-20-18-15-7-5-6-8-16(15)24-21(2,3)19(18)26-27-20/h5-12,24H,4H2,1-3H3,(H,22,25)/b23-20-
InChIKeyMRPWBRXCSPCTLX-ATJXCDBQSA-N
XLogP5.72
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine
CID 3278465
N-[4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide
CID 91350011
ethane;methane;N-phenylpropanamide
CID 159778408
N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide
CID 21486208
N-[4-[(2-phenylacetyl)amino]phenyl]propanamide
CID 1274275
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
(2-phenylphenyl) 4-(propanoylamino)benzenesulfonate
CID 60606362
1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-phenylurea
CID 135995901
N-[4-[(2-aminoacetyl)amino]phenyl]propanamide
CID 43708679
S-methyl 4-(propanoylamino)benzenecarbothioate
CID 142069454
N-[4-[[2-(4-fluoroanilino)acetyl]amino]phenyl]propanamide
CID 54813242
2-amino-2-ethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 79810229

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]propanamide?
The IUPAC name of N-[4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]propanamide (CID 23963579) is N-[4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]propanamide.
What is the SMILES notation for N-[4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]propanamide?
The canonical SMILES for N-[4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]propanamide is CCC(=O)Nc1ccc(/N=c2\ssc3c2-c2ccccc2NC3(C)C)cc1.
What is the InChIKey of N-[4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]propanamide?
The InChIKey is MRPWBRXCSPCTLX-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-4-17(25)22-13-9-11-14(12-10-13)23-20-18-15-7-5-6-8-16(15)24-21(2,3)19(18)26-27-20/h5-12,24H,4H2,1-3H3,(H,22,25)/b23-20-.
What are the key properties of N-[4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]propanamide?
N-[4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]propanamide has a molecular weight of 395.55 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]propanamide is sourced from PubChem (CID 23963579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).