(4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide

C18H15N5O3S — CID 5386883

IUPAC(4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide
SMILESNC(=S)N/N=C1\C(=O)N(c2ccccc2)C(=O)C1C(=O)Nc1ccccc1
InChIInChI=1S/C18H15N5O3S/c19-18(27)22-21-14-13(15(24)20-11-7-3-1-4-8-11)16(25)23(17(14)26)12-9-5-2-6-10-12/h1-10,13H,(H,20,24)(H3,19,22,27)/b21-14-
InChIKeyJGEBNWSJPYUCEG-STZFKDTASA-N
MW381.42 g/mol
LogP1.00
Rot. Bonds4

About (4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide

(4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide (PubChem CID 5386883) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is (4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide
PubChem CID5386883
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name(4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide
SMILESNC(=S)N/N=C1\C(=O)N(c2ccccc2)C(=O)C1C(=O)Nc1ccccc1
InChIInChI=1S/C18H15N5O3S/c19-18(27)22-21-14-13(15(24)20-11-7-3-1-4-8-11)16(25)23(17(14)26)12-9-5-2-6-10-12/h1-10,13H,(H,20,24)(H3,19,22,27)/b21-14-
InChIKeyJGEBNWSJPYUCEG-STZFKDTASA-N
XLogP1.00
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 98296761
(3S)-2,4-dioxo-N,1-diphenylpyrrolidine-3-carboxamide
CID 1249039
2,5-dioxo-N-phenylcyclopentane-1-carboxamide
CID 75388196
(3R,4E)-N,1-bis(3,4-dichlorophenyl)-4-hydroxyimino-2,5-dioxopyrrolidine-3-carboxamide
CID 98389681
1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 134156117
[(Z)-[(4R)-2,5-dioxo-4-phenylpyrrolidin-3-ylidene]amino]thiourea
CID 98542255
15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide
CID 14459979
phenylurea;thiourea
CID 160770333
CID 6331201
CID 6331201
(3R,4E)-4-hydroxyimino-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide
CID 98552930
(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
CID 5465204
[(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea
CID 27735780

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide?
The IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide (CID 5386883) is (4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide?
The canonical SMILES for (4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide is NC(=S)N/N=C1\C(=O)N(c2ccccc2)C(=O)C1C(=O)Nc1ccccc1.
What is the InChIKey of (4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide?
The InChIKey is JGEBNWSJPYUCEG-STZFKDTASA-N. The full InChI is InChI=1S/C18H15N5O3S/c19-18(27)22-21-14-13(15(24)20-11-7-3-1-4-8-11)16(25)23(17(14)26)12-9-5-2-6-10-12/h1-10,13H,(H,20,24)(H3,19,22,27)/b21-14-.
What are the key properties of (4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide?
(4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide has a molecular weight of 381.42 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 5386883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).