1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea

C15H21N3OS — CID 100757800

IUPAC1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NCCN2CCCC2=O)c1
InChIInChI=1S/C15H21N3OS/c1-11-8-12(2)10-13(9-11)17-15(20)16-5-7-18-6-3-4-14(18)19/h8-10H,3-7H2,1-2H3,(H2,16,17,20)
InChIKeyXMOUKMQNOHCSHC-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.21
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea

1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea (PubChem CID 100757800) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
PubChem CID100757800
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NCCN2CCCC2=O)c1
InChIInChI=1S/C15H21N3OS/c1-11-8-12(2)10-13(9-11)17-15(20)16-5-7-18-6-3-4-14(18)19/h8-10H,3-7H2,1-2H3,(H2,16,17,20)
InChIKeyXMOUKMQNOHCSHC-UHFFFAOYSA-N
XLogP2.21
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100758129
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758057
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758110
1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 3249557
1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2373826
1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
CID 8658879
1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2211279
1-(2,6-diethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 4998012
1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea
CID 2171398
1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100710403

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea (CID 100757800) is 1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea is Cc1cc(C)cc(NC(=S)NCCN2CCCC2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea?
The InChIKey is XMOUKMQNOHCSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-11-8-12(2)10-13(9-11)17-15(20)16-5-7-18-6-3-4-14(18)19/h8-10H,3-7H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea?
1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea has a molecular weight of 291.42 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea is sourced from PubChem (CID 100757800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).