3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine

C19H19N3O2S — CID 3479785

IUPAC3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine
SMILESCCCCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-2-3-13-21-18(15-9-11-17(12-10-15)22(23)24)14-25-19(21)20-16-7-5-4-6-8-16/h4-12,14H,2-3,13H2,1H3/b20-19-
InChIKeyIJASLMAYUNTSIK-VXPUYCOJSA-N
MW353.45 g/mol
LogP5.16
Rot. Bonds6

About 3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine

3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine (PubChem CID 3479785) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine
PubChem CID3479785
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine
SMILESCCCCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-2-3-13-21-18(15-9-11-17(12-10-15)22(23)24)14-25-19(21)20-16-7-5-4-6-8-16/h4-12,14H,2-3,13H2,1H3/b20-19-
InChIKeyIJASLMAYUNTSIK-VXPUYCOJSA-N
XLogP5.16
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', '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

[5-(4-Nitro-phenyl)-4,5-dihydro-thiazol-2-yl]-o-tolyl-amine
CID 3778243
Imidazo(2,1-b)thiazole, 5,6-dihydro-3-(4-nitrophenyl)-
CID 202108
Diethyl{2-[4-phenyl-2-(phenylazamethylene)(1,3-thiazolin-3-yl)]ethyl}amine
CID 1537448
5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine
CID 4236804
(5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 70688719
4-[[3-Ethyl-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 156012323
3-{4-Nitrophenyl}-6-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 11841693
N-(2-(3-Benzylthiazolidylidene))aniline
CID 115915
7H-Imidazo(2,1-b)thiazol-4-ium, 5,6-dihydro-3-(p-nitrophenyl)-, bromide
CID 202107
N-benzyl-N-methyl[2-(4-nitrophenyl)ethyl]amine
CID 10801994
3-(Methylethyl)-4-phenyl-2-(phenylazamethylene)-1,3-thiazoline
CID 716478
N-benzyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 782760

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine (CID 3479785) is 3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine is CCCCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccccc1.
What is the InChIKey of 3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine?
The InChIKey is IJASLMAYUNTSIK-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-2-3-13-21-18(15-9-11-17(12-10-15)22(23)24)14-25-19(21)20-16-7-5-4-6-8-16/h4-12,14H,2-3,13H2,1H3/b20-19-.
What are the key properties of 3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine?
3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 353.45 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 3479785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).