1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea

C13H18N4OS — CID 100758129

IUPAC1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
SMILESCc1ccc(NC(=S)NCCN2CCCC2=O)nc1
InChIInChI=1S/C13H18N4OS/c1-10-4-5-11(15-9-10)16-13(19)14-6-8-17-7-2-3-12(17)18/h4-5,9H,2-3,6-8H2,1H3,(H2,14,15,16,19)
InChIKeyXBMKINOHYHGMMX-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.30
Rot. Bonds4

About 1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea

1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea (PubChem CID 100758129) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
PubChem CID100758129
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
SMILESCc1ccc(NC(=S)NCCN2CCCC2=O)nc1
InChIInChI=1S/C13H18N4OS/c1-10-4-5-11(15-9-10)16-13(19)14-6-8-17-7-2-3-12(17)18/h4-5,9H,2-3,6-8H2,1H3,(H2,14,15,16,19)
InChIKeyXBMKINOHYHGMMX-UHFFFAOYSA-N
XLogP1.30
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100711943
1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757800
1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757829
1-(4-methoxyphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757854
1-(2-cyclohexylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100603150
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758057
1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2373826
1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 3249557
1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100586720
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758110
1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100586045
1-(2,6-diethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 4998012

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea?
The IUPAC name of 1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea (CID 100758129) is 1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea is Cc1ccc(NC(=S)NCCN2CCCC2=O)nc1.
What is the InChIKey of 1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea?
The InChIKey is XBMKINOHYHGMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-10-4-5-11(15-9-10)16-13(19)14-6-8-17-7-2-3-12(17)18/h4-5,9H,2-3,6-8H2,1H3,(H2,14,15,16,19).
What are the key properties of 1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea?
1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea has a molecular weight of 278.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea is sourced from PubChem (CID 100758129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).