(4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid

C19H18N4O2S — CID 122197311

IUPAC(4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid
SMILESNC(=S)N/N=C(/CC(C(=O)O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C19H18N4O2S/c20-19(26)23-22-17(12-6-2-1-3-7-12)10-14(18(24)25)15-11-21-16-9-5-4-8-13(15)16/h1-9,11,14,21H,10H2,(H,24,25)(H3,20,23,26)/b22-17-
InChIKeyYXSYGQITWVVSLC-XLNRJJMWSA-N
MW366.45 g/mol
LogP2.96
Rot. Bonds6

About (4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid

(4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid (PubChem CID 122197311) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is (4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid
PubChem CID122197311
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name(4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid
SMILESNC(=S)N/N=C(/CC(C(=O)O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C19H18N4O2S/c20-19(26)23-22-17(12-6-2-1-3-7-12)10-14(18(24)25)15-11-21-16-9-5-4-8-13(15)16/h1-9,11,14,21H,10H2,(H,24,25)(H3,20,23,26)/b22-17-
InChIKeyYXSYGQITWVVSLC-XLNRJJMWSA-N
XLogP2.96
TPSA103.50 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

(2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid
CID 129441168
(2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid
CID 1378766
2-(1H-indol-3-yl)butanedioic acid
CID 588708
(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 927890
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
5-cyclohexyl-2-(1H-indol-3-yl)-4-oxopentanoic acid
CID 175403054
2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid
CID 129234967
4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
CID 13077495
4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid
CID 3038095
[4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate
CID 173311455
methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
aminothiourea;2-(1H-indol-3-yl)acetic acid
CID 87278638

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid?
The IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid (CID 122197311) is (4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid.
What is the SMILES notation for (4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid?
The canonical SMILES for (4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid is NC(=S)N/N=C(/CC(C(=O)O)c1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of (4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid?
The InChIKey is YXSYGQITWVVSLC-XLNRJJMWSA-N. The full InChI is InChI=1S/C19H18N4O2S/c20-19(26)23-22-17(12-6-2-1-3-7-12)10-14(18(24)25)15-11-21-16-9-5-4-8-13(15)16/h1-9,11,14,21H,10H2,(H,24,25)(H3,20,23,26)/b22-17-.
What are the key properties of (4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid?
(4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid has a molecular weight of 366.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid is sourced from PubChem (CID 122197311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).