N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide

C20H21N3O2S — CID 17231503

IUPACN,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1
InChIInChI=1S/C20H21N3O2S/c1-14-4-6-15(7-5-14)8-13-18(24)22-20(26)21-17-11-9-16(10-12-17)19(25)23(2)3/h4-13H,1-3H3,(H2,21,22,24,26)/b13-8+
InChIKeyFJLHDFIDTJYJHG-MDWZMJQESA-N
MW367.47 g/mol
LogP3.22
Rot. Bonds4

About N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide

N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide (PubChem CID 17231503) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide
PubChem CID17231503
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1
InChIInChI=1S/C20H21N3O2S/c1-14-4-6-15(7-5-14)8-13-18(24)22-20(26)21-17-11-9-16(10-12-17)19(25)23(2)3/h4-13H,1-3H3,(H2,21,22,24,26)/b13-8+
InChIKeyFJLHDFIDTJYJHG-MDWZMJQESA-N
XLogP3.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1367317
4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231501
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231506
2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate
CID 71833542
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 7729326
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide
CID 17196495
4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110615421
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide
CID 17229872
3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 3264075

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The IUPAC name of N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide (CID 17231503) is N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide is Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The InChIKey is FJLHDFIDTJYJHG-MDWZMJQESA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14-4-6-15(7-5-14)8-13-18(24)22-20(26)21-17-11-9-16(10-12-17)19(25)23(2)3/h4-13H,1-3H3,(H2,21,22,24,26)/b13-8+.
What are the key properties of N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide?
N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide has a molecular weight of 367.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17231503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).