1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea

C16H22N4OS — CID 8981475

IUPAC1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea
SMILESCCCNC(=S)N/N=C(/C)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C16H22N4OS/c1-3-10-17-16(22)19-18-12(2)13-6-8-14(9-7-13)20-11-4-5-15(20)21/h6-9H,3-5,10-11H2,1-2H3,(H2,17,19,22)/b18-12-
InChIKeyRSEZSXVVKKQBGE-PDGQHHTCSA-N
MW318.45 g/mol
LogP2.41
Rot. Bonds5

About 1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea

1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea (PubChem CID 8981475) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea.

Molecular Properties

Compound Name1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea
PubChem CID8981475
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea
SMILESCCCNC(=S)N/N=C(/C)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C16H22N4OS/c1-3-10-17-16(22)19-18-12(2)13-6-8-14(9-7-13)20-11-4-5-15(20)21/h6-9H,3-5,10-11H2,1-2H3,(H2,17,19,22)/b18-12-
InChIKeyRSEZSXVVKKQBGE-PDGQHHTCSA-N
XLogP2.41
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
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

1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea
CID 8979334
1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-propylthiourea
CID 8716486
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea
CID 8979660
N-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9163432
1-[4-(propylaminomethyl)phenyl]pyrrolidin-2-one
CID 28658925
1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 8716477
2-(3-methylphenoxy)-N-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]acetamide
CID 8979018
2-[(2E)-2-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 45327860
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758057
4-(2-oxopyrrolidin-1-yl)-N-(1-phenylpropylideneamino)benzamide
CID 790502
4-(2-oxopyrrolidin-1-yl)-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
CID 5406284
N-[2-oxo-2-(pentan-2-ylamino)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 46700707

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea?
The IUPAC name of 1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea (CID 8981475) is 1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea.
What is the SMILES notation for 1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea?
The canonical SMILES for 1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea is CCCNC(=S)N/N=C(/C)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea?
The InChIKey is RSEZSXVVKKQBGE-PDGQHHTCSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-3-10-17-16(22)19-18-12(2)13-6-8-14(9-7-13)20-11-4-5-15(20)21/h6-9H,3-5,10-11H2,1-2H3,(H2,17,19,22)/b18-12-.
What are the key properties of 1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea?
1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea has a molecular weight of 318.45 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea is sourced from PubChem (CID 8981475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).