1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea

C18H18N4O2S — CID 6797295

IUPAC1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea
SMILESCc1cccc(NC(=S)NN=CC=Cc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C18H18N4O2S/c1-13-7-5-10-16(14(13)2)20-18(25)21-19-12-6-9-15-8-3-4-11-17(15)22(23)24/h3-12H,1-2H3,(H2,20,21,25)
InChIKeyHHMHMEWLIIPRDW-UHFFFAOYSA-N
MW354.44 g/mol
LogP4.20
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea

1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea (PubChem CID 6797295) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea
PubChem CID6797295
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea
SMILESCc1cccc(NC(=S)NN=CC=Cc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C18H18N4O2S/c1-13-7-5-10-16(14(13)2)20-18(25)21-19-12-6-9-15-8-3-4-11-17(15)22(23)24/h3-12H,1-2H3,(H2,20,21,25)
InChIKeyHHMHMEWLIIPRDW-UHFFFAOYSA-N
XLogP4.20
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]pentanamide
CID 92534356
1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea
CID 129432045
1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6598222
1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 18274297
1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea
CID 4563135
3-(2-nitrophenyl)-N-[3-(2-nitrophenyl)prop-2-enylideneamino]prop-2-en-1-imine
CID 4665830
1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5038746
1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
CID 777040
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 7934361
N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline
CID 6892921
1-(2-nitrophenyl)-3-[(Z)-(4-phenylphenyl)methylideneamino]thiourea
CID 7934346
2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide
CID 75362340

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea (CID 6797295) is 1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea is Cc1cccc(NC(=S)NN=CC=Cc2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea?
The InChIKey is HHMHMEWLIIPRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-13-7-5-10-16(14(13)2)20-18(25)21-19-12-6-9-15-8-3-4-11-17(15)22(23)24/h3-12H,1-2H3,(H2,20,21,25).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea?
1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea has a molecular weight of 354.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea is sourced from PubChem (CID 6797295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).