(E)-3-(4-methoxyphenyl)-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide

C15H17N5O2S2 — CID 6051241

IUPAC(E)-3-(4-methoxyphenyl)-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nn2c(C)nnc2SC)cc1
InChIInChI=1S/C15H17N5O2S2/c1-10-17-18-15(24-3)20(10)19-14(23)16-13(21)9-6-11-4-7-12(22-2)8-5-11/h4-9H,1-3H3,(H2,16,19,21,23)/b9-6+
InChIKeyMUBGRBHIAWFKGV-RMKNXTFCSA-N
MW363.47 g/mol
LogP1.98
Rot. Bonds5

About (E)-3-(4-methoxyphenyl)-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide (PubChem CID 6051241) has the molecular formula C15H17N5O2S2 and a molecular weight of 363.47 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide
PubChem CID6051241
Molecular FormulaC15H17N5O2S2
Molecular Weight363.47 g/mol
Exact Mass363.08
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nn2c(C)nnc2SC)cc1
InChIInChI=1S/C15H17N5O2S2/c1-10-17-18-15(24-3)20(10)19-14(23)16-13(21)9-6-11-4-7-12(22-2)8-5-11/h4-9H,1-3H3,(H2,16,19,21,23)/b9-6+
InChIKeyMUBGRBHIAWFKGV-RMKNXTFCSA-N
XLogP1.98
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
CID 3441316
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3279493
5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
CID 4036777
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
N-[(2,4-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 920780
(Z)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92949934
(E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6132229
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 960081
3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758
(E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276241

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide (CID 6051241) is (E)-3-(4-methoxyphenyl)-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nn2c(C)nnc2SC)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide?
The InChIKey is MUBGRBHIAWFKGV-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H17N5O2S2/c1-10-17-18-15(24-3)20(10)19-14(23)16-13(21)9-6-11-4-7-12(22-2)8-5-11/h4-9H,1-3H3,(H2,16,19,21,23)/b9-6+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide has a molecular weight of 363.47 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6051241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).