N,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine

C20H21N3O2S2 — CID 54356857

IUPACN,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine
SMILESCN(C)CCSCc1ccc(-c2csc(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C20H21N3O2S2/c1-22(2)10-11-26-13-15-6-8-16(9-7-15)19-14-27-20(21-19)17-4-3-5-18(12-17)23(24)25/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyUJRXTDKUQZPIQR-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.18
Rot. Bonds8

About N,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine

N,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine (PubChem CID 54356857) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine
PubChem CID54356857
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC NameN,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine
SMILESCN(C)CCSCc1ccc(-c2csc(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C20H21N3O2S2/c1-22(2)10-11-26-13-15-6-8-16(9-7-15)19-14-27-20(21-19)17-4-3-5-18(12-17)23(24)25/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyUJRXTDKUQZPIQR-UHFFFAOYSA-N
XLogP5.18
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
CID 5270984
N-[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 60528746
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole
CID 86025063
2-(3-nitrophenyl)-4-propyl-1,3-thiazole
CID 113239665
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 58874615
4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile
CID 103597594
4-(2,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazole
CID 60528720

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine (CID 54356857) is N,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine is CN(C)CCSCc1ccc(-c2csc(-c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of N,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine?
The InChIKey is UJRXTDKUQZPIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-22(2)10-11-26-13-15-6-8-16(9-7-15)19-14-27-20(21-19)17-4-3-5-18(12-17)23(24)25/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine?
N,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine has a molecular weight of 399.54 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine is sourced from PubChem (CID 54356857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).