4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide

C16H18N2O2S — CID 114392323

IUPAC4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1N1C(=O)C2CC(C)CC2C1=O
InChIInChI=1S/C16H18N2O2S/c1-8-5-11-12(6-8)16(20)18(15(11)19)13-7-10(14(17)21)4-3-9(13)2/h3-4,7-8,11-12H,5-6H2,1-2H3,(H2,17,21)
InChIKeyIHMSNCIFYXLLKJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.16
Rot. Bonds2

About 4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide

4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide (PubChem CID 114392323) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
PubChem CID114392323
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1N1C(=O)C2CC(C)CC2C1=O
InChIInChI=1S/C16H18N2O2S/c1-8-5-11-12(6-8)16(20)18(15(11)19)13-7-10(14(17)21)4-3-9(13)2/h3-4,7-8,11-12H,5-6H2,1-2H3,(H2,17,21)
InChIKeyIHMSNCIFYXLLKJ-UHFFFAOYSA-N
XLogP2.16
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 55037235
4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide
CID 79580098
4-chloro-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid
CID 114391547
(3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11890740
2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
CID 114392327
2-(2-amino-4-hydroxyphenyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 107698076
3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide
CID 107808771
2-(4-amino-2-chlorophenyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114391441
4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998276
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702
2-(3-amino-4-pyridinyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114391467
(3aR,5S,7aR)-2-(3,4-dimethylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7124718

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide?
The IUPAC name of 4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide (CID 114392323) is 4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide.
What is the SMILES notation for 4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide?
The canonical SMILES for 4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide is Cc1ccc(C(N)=S)cc1N1C(=O)C2CC(C)CC2C1=O.
What is the InChIKey of 4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide?
The InChIKey is IHMSNCIFYXLLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-8-5-11-12(6-8)16(20)18(15(11)19)13-7-10(14(17)21)4-3-9(13)2/h3-4,7-8,11-12H,5-6H2,1-2H3,(H2,17,21).
What are the key properties of 4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide?
4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide has a molecular weight of 302.40 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide is sourced from PubChem (CID 114392323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).