(2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide

C19H19N5OS — CID 98554609

IUPAC(2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide
SMILESCc1ccc(C)c(NC(=O)/C(=N\NC(N)=S)[C@@H](C#N)c2ccccc2)c1
InChIInChI=1S/C19H19N5OS/c1-12-8-9-13(2)16(10-12)22-18(25)17(23-24-19(21)26)15(11-20)14-6-4-3-5-7-14/h3-10,15H,1-2H3,(H,22,25)(H3,21,24,26)/b23-17-/t15-/m0/s1
InChIKeyTWLKLEPGFUUZIZ-ADSWHHSESA-N
MW365.46 g/mol
LogP2.74
Rot. Bonds5

About (2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide

(2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide (PubChem CID 98554609) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is (2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide
PubChem CID98554609
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name(2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide
SMILESCc1ccc(C)c(NC(=O)/C(=N\NC(N)=S)[C@@H](C#N)c2ccccc2)c1
InChIInChI=1S/C19H19N5OS/c1-12-8-9-13(2)16(10-12)22-18(25)17(23-24-19(21)26)15(11-20)14-6-4-3-5-7-14/h3-10,15H,1-2H3,(H,22,25)(H3,21,24,26)/b23-17-/t15-/m0/s1
InChIKeyTWLKLEPGFUUZIZ-ADSWHHSESA-N
XLogP2.74
TPSA103.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate
CID 3004182
N-(2,5-dimethylphenyl)-N'-methyl-N'-[(1R)-1-phenylethyl]oxamide
CID 97313554
N'-(2,5-dimethylphenyl)-N-(2-hydroxyphenyl)oxamide
CID 108514348
2-cyano-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 62878043
(E)-N-(2,5-dimethylphenyl)-2,3-diphenylprop-2-enamide
CID 6512373
[(E)-1,1-diphenylpropan-2-ylideneamino]thiourea
CID 54785271
(2R)-N-(2,5-dimethylphenyl)-2-(4-methylanilino)-2-phenylacetamide
CID 7778075
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248578
1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 7028878
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-enamide
CID 2261843
methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate
CID 5388357
1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 92711003

Frequently Asked Questions

What is the IUPAC name of (2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide?
The IUPAC name of (2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide (CID 98554609) is (2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide.
What is the SMILES notation for (2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide?
The canonical SMILES for (2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide is Cc1ccc(C)c(NC(=O)/C(=N\NC(N)=S)[C@@H](C#N)c2ccccc2)c1.
What is the InChIKey of (2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide?
The InChIKey is TWLKLEPGFUUZIZ-ADSWHHSESA-N. The full InChI is InChI=1S/C19H19N5OS/c1-12-8-9-13(2)16(10-12)22-18(25)17(23-24-19(21)26)15(11-20)14-6-4-3-5-7-14/h3-10,15H,1-2H3,(H,22,25)(H3,21,24,26)/b23-17-/t15-/m0/s1.
What are the key properties of (2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide?
(2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide has a molecular weight of 365.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide is sourced from PubChem (CID 98554609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).