2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid

C16H22N6O2S2 — CID 58544828

IUPAC2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid
SMILESCNC(=S)N/N=C(C)/C(C)=N/NC(=S)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N6O2S2/c1-10(19-21-15(25)17-3)11(2)20-22-16(26)18-13(14(23)24)9-12-7-5-4-6-8-12/h4-8,13H,9H2,1-3H3,(H,23,24)(H2,17,21,25)(H2,18,22,26)/b19-10+,20-11+
InChIKeyYAGWFLZSPGKBIM-ROUMAOROSA-N
MW394.53 g/mol
LogP0.99
Rot. Bonds7

About 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid

2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid (PubChem CID 58544828) has the molecular formula C16H22N6O2S2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid
PubChem CID58544828
Molecular FormulaC16H22N6O2S2
Molecular Weight394.53 g/mol
Exact Mass394.12
IUPAC Name2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid
SMILESCNC(=S)N/N=C(C)/C(C)=N/NC(=S)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N6O2S2/c1-10(19-21-15(25)17-3)11(2)20-22-16(26)18-13(14(23)24)9-12-7-5-4-6-8-12/h4-8,13H,9H2,1-3H3,(H,23,24)(H2,17,21,25)(H2,18,22,26)/b19-10+,20-11+
InChIKeyYAGWFLZSPGKBIM-ROUMAOROSA-N
XLogP0.99
TPSA110.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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

(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid
CID 71348421
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
(2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid
CID 10824922
2-(3-methylbutanethioylamino)-3-phenylpropanoic acid
CID 11459778
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid
CID 101045533
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid (CID 58544828) is 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid is CNC(=S)N/N=C(C)/C(C)=N/NC(=S)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid?
The InChIKey is YAGWFLZSPGKBIM-ROUMAOROSA-N. The full InChI is InChI=1S/C16H22N6O2S2/c1-10(19-21-15(25)17-3)11(2)20-22-16(26)18-13(14(23)24)9-12-7-5-4-6-8-12/h4-8,13H,9H2,1-3H3,(H,23,24)(H2,17,21,25)(H2,18,22,26)/b19-10+,20-11+.
What are the key properties of 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid?
2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid has a molecular weight of 394.53 g/mol, XLogP of 0.99, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 58544828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).