[[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]thiourea

C12H14N4OS — CID 168534871

IUPAC[[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C12H14N4OS/c13-12(18)15-14-8-9-3-5-10(6-4-9)16-7-1-2-11(16)17/h3-6,8H,1-2,7H2,(H3,13,15,18)
InChIKeyDMQRFWOOIAAHKI-UHFFFAOYSA-N
MW262.34 g/mol
LogP0.98
Rot. Bonds3

About [[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]thiourea

[[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]thiourea (PubChem CID 168534871) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is [[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]thiourea
PubChem CID168534871
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name[[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C12H14N4OS/c13-12(18)15-14-8-9-3-5-10(6-4-9)16-7-1-2-11(16)17/h3-6,8H,1-2,7H2,(H3,13,15,18)
InChIKeyDMQRFWOOIAAHKI-UHFFFAOYSA-N
XLogP0.98
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 50.98
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

2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]guanidine
CID 168590474
[(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 957717
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
N-[(Z)-(3-bromophenyl)methylideneamino]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 5440401
N-[(E)-(3-methoxyphenyl)methylideneamino]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 6898294
N-[(E)-(4-nitrophenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 6894458
1-[4-(methylamino)phenyl]pyrrolidin-2-one
CID 54310012
N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 7686436
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110893074
1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 8716477
1-amino-N-[4-(2-oxopyrrolidin-1-yl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119688467
4-(carbamoylamino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 26127679

Frequently Asked Questions

What is the IUPAC name of [[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]thiourea (CID 168534871) is [[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of [[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]thiourea?
The InChIKey is DMQRFWOOIAAHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c13-12(18)15-14-8-9-3-5-10(6-4-9)16-7-1-2-11(16)17/h3-6,8H,1-2,7H2,(H3,13,15,18).
What are the key properties of [[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]thiourea?
[[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]thiourea has a molecular weight of 262.34 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168534871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).