N-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline

C15H12ClN3O2S — CID 2741143

IUPACN-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NN=C2CCSc3ccc(Cl)cc32)cc1
InChIInChI=1S/C15H12ClN3O2S/c16-10-1-6-15-13(9-10)14(7-8-22-15)18-17-11-2-4-12(5-3-11)19(20)21/h1-6,9,17H,7-8H2
InChIKeyNRYWTZDTRZUYFI-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.56
Rot. Bonds3

About N-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline

N-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline (PubChem CID 2741143) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is N-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline
PubChem CID2741143
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC NameN-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NN=C2CCSc3ccc(Cl)cc32)cc1
InChIInChI=1S/C15H12ClN3O2S/c16-10-1-6-15-13(9-10)14(7-8-22-15)18-17-11-2-4-12(5-3-11)19(20)21/h1-6,9,17H,7-8H2
InChIKeyNRYWTZDTRZUYFI-UHFFFAOYSA-N
XLogP4.56
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 98394689
N-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline
CID 42648088
N-[(Z)-2,3-dihydrochromen-4-ylideneamino]-4-nitroaniline
CID 101015123
(3Z)-3-[(4-nitrophenyl)hydrazinylidene]inden-1-one
CID 6251364
N-(cyclohexylideneamino)-4-nitroaniline
CID 616169
N-[(E)-(7-methyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-nitroaniline
CID 135712949
1-[(3-chlorophenyl)methyl]-3-(4-nitrophenyl)urea
CID 78786561
N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline
CID 3449998
CID 70381437
CID 70381437
N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline
CID 6063608
5-chloro-N-(4-nitrophenyl)-2,3-dihydro-1H-inden-2-amine
CID 115348856
1-chloro-4-nitrobenzene;ethane
CID 90737802

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline?
The IUPAC name of N-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline (CID 2741143) is N-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline.
What is the SMILES notation for N-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline?
The canonical SMILES for N-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline is O=[N+]([O-])c1ccc(NN=C2CCSc3ccc(Cl)cc32)cc1.
What is the InChIKey of N-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline?
The InChIKey is NRYWTZDTRZUYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c16-10-1-6-15-13(9-10)14(7-8-22-15)18-17-11-2-4-12(5-3-11)19(20)21/h1-6,9,17H,7-8H2.
What are the key properties of N-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline?
N-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline has a molecular weight of 333.80 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline is sourced from PubChem (CID 2741143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).