1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide

C17H22N2OS — CID 62230328

IUPAC1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2Cc3ccccc3C2)CCCCCC1
InChIInChI=1S/C17H22N2OS/c18-15(21)17(9-5-1-2-6-10-17)16(20)19-11-13-7-3-4-8-14(13)12-19/h3-4,7-8H,1-2,5-6,9-12H2,(H2,18,21)
InChIKeyIUGWWUIHJJHZLR-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.16
Rot. Bonds2

About 1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide

1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide (PubChem CID 62230328) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide
PubChem CID62230328
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2Cc3ccccc3C2)CCCCCC1
InChIInChI=1S/C17H22N2OS/c18-15(21)17(9-5-1-2-6-10-17)16(20)19-11-13-7-3-4-8-14(13)12-19/h3-4,7-8H,1-2,5-6,9-12H2,(H2,18,21)
InChIKeyIUGWWUIHJJHZLR-UHFFFAOYSA-N
XLogP3.16
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide?
The IUPAC name of 1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide (CID 62230328) is 1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide?
The canonical SMILES for 1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide is NC(=S)C1(C(=O)N2Cc3ccccc3C2)CCCCCC1.
What is the InChIKey of 1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide?
The InChIKey is IUGWWUIHJJHZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c18-15(21)17(9-5-1-2-6-10-17)16(20)19-11-13-7-3-4-8-14(13)12-19/h3-4,7-8H,1-2,5-6,9-12H2,(H2,18,21).
What are the key properties of 1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide?
1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide has a molecular weight of 302.44 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide is sourced from PubChem (CID 62230328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).