(E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

C21H17N3O3S — CID 6234792

IUPAC(E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCc1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O3S/c1-14-9-11-17(13-19(14)24(26)27)22-21(28)23-20(25)12-10-16-7-4-6-15-5-2-3-8-18(15)16/h2-13H,1H3,(H2,22,23,25,28)/b12-10+
InChIKeySFCDIWLZWCFUOK-ZRDIBKRKSA-N
MW391.45 g/mol
LogP4.58
Rot. Bonds4

About (E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

(E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (PubChem CID 6234792) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is (E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
PubChem CID6234792
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name(E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCc1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O3S/c1-14-9-11-17(13-19(14)24(26)27)22-21(28)23-20(25)12-10-16-7-4-6-15-5-2-3-8-18(15)16/h2-13H,1H3,(H2,22,23,25,28)/b12-10+
InChIKeySFCDIWLZWCFUOK-ZRDIBKRKSA-N
XLogP4.58
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
CID 6122361
N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 3576339
(E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6235002
N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17194962
N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17199285
(E)-N-(3-chloro-4-methylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 6239949
(Z)-N-(3-chloro-4-methylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 92949912
(E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234757
N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide
CID 54780923
(E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6233403
2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4950441
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6121900

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of (E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (CID 6234792) is (E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is Cc1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of (E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is SFCDIWLZWCFUOK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-14-9-11-17(13-19(14)24(26)27)22-21(28)23-20(25)12-10-16-7-4-6-15-5-2-3-8-18(15)16/h2-13H,1H3,(H2,22,23,25,28)/b12-10+.
What are the key properties of (E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
(E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 391.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 6234792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).