1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea

C22H25N3OS — CID 133215227

IUPAC1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
SMILESCc1cc(NC(=S)NC2CCCc3ccccc32)ccc1N1CCCC1=O
InChIInChI=1S/C22H25N3OS/c1-15-14-17(11-12-20(15)25-13-5-10-21(25)26)23-22(27)24-19-9-4-7-16-6-2-3-8-18(16)19/h2-3,6,8,11-12,14,19H,4-5,7,9-10,13H2,1H3,(H2,23,24,27)
InChIKeyNQLILNZWHSAPAH-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.49
Rot. Bonds3

About 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea

1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea (PubChem CID 133215227) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea.

Molecular Properties

Compound Name1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
PubChem CID133215227
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
SMILESCc1cc(NC(=S)NC2CCCc3ccccc32)ccc1N1CCCC1=O
InChIInChI=1S/C22H25N3OS/c1-15-14-17(11-12-20(15)25-13-5-10-21(25)26)23-22(27)24-19-9-4-7-16-6-2-3-8-18(16)19/h2-3,6,8,11-12,14,19H,4-5,7,9-10,13H2,1H3,(H2,23,24,27)
InChIKeyNQLILNZWHSAPAH-UHFFFAOYSA-N
XLogP4.49
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.49
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-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 133214458
1-(4-chlorophenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 8669333
1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 3495609
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100641487
1-(4-methoxyphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652714
1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 27516454
1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea
CID 43076593
N-cycloheptyl-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584403
N-cyclohexyl-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679262
ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate
CID 133215221
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100622499
1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100670865

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea?
The IUPAC name of 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea (CID 133215227) is 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea.
What is the SMILES notation for 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea?
The canonical SMILES for 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea is Cc1cc(NC(=S)NC2CCCc3ccccc32)ccc1N1CCCC1=O.
What is the InChIKey of 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea?
The InChIKey is NQLILNZWHSAPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-15-14-17(11-12-20(15)25-13-5-10-21(25)26)23-22(27)24-19-9-4-7-16-6-2-3-8-18(16)19/h2-3,6,8,11-12,14,19H,4-5,7,9-10,13H2,1H3,(H2,23,24,27).
What are the key properties of 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea?
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea has a molecular weight of 379.53 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea is sourced from PubChem (CID 133215227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).