1-[(5,5-dimethyloxolan-2-yl)methyl]indole-6-carbothioamide

C16H20N2OS — CID 107917461

IUPAC1-[(5,5-dimethyloxolan-2-yl)methyl]indole-6-carbothioamide
SMILESCC1(C)CCC(Cn2ccc3ccc(C(N)=S)cc32)O1
InChIInChI=1S/C16H20N2OS/c1-16(2)7-5-13(19-16)10-18-8-6-11-3-4-12(15(17)20)9-14(11)18/h3-4,6,8-9,13H,5,7,10H2,1-2H3,(H2,17,20)
InChIKeyIJBGEECPGUORKE-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.23
Rot. Bonds3

About 1-[(5,5-dimethyloxolan-2-yl)methyl]indole-6-carbothioamide

1-[(5,5-dimethyloxolan-2-yl)methyl]indole-6-carbothioamide (PubChem CID 107917461) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-[(5,5-dimethyloxolan-2-yl)methyl]indole-6-carbothioamide.

Molecular Properties

Compound Name1-[(5,5-dimethyloxolan-2-yl)methyl]indole-6-carbothioamide
PubChem CID107917461
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name1-[(5,5-dimethyloxolan-2-yl)methyl]indole-6-carbothioamide
SMILESCC1(C)CCC(Cn2ccc3ccc(C(N)=S)cc32)O1
InChIInChI=1S/C16H20N2OS/c1-16(2)7-5-13(19-16)10-18-8-6-11-3-4-12(15(17)20)9-14(11)18/h3-4,6,8-9,13H,5,7,10H2,1-2H3,(H2,17,20)
InChIKeyIJBGEECPGUORKE-UHFFFAOYSA-N
XLogP3.23
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5,5-dimethyloxolan-2-yl)methyl]indole
CID 116524108
1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole
CID 116621009
5-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]indole
CID 116619600
4,6-dichloro-1-[(5,5-dimethyloxolan-2-yl)methyl]indole
CID 103428444
1-(1-oxaspiro[4.4]nonan-2-ylmethyl)indol-6-amine
CID 102897950
2-(6-carbamothioylindol-1-yl)acetamide
CID 107917375
N'-hydroxy-1-(oxolan-2-ylmethyl)indole-6-carboximidamide
CID 107917557
3-(6-carbamothioylindol-1-yl)propanamide
CID 107917374
3-amino-1-[(5,5-dimethyloxolan-2-yl)methyl]pyridin-2-one
CID 116521766
1-[(4-bromophenyl)methyl]indole-6-carbothioamide
CID 107917511
1-(oxan-2-ylmethyl)indole-6-carboxylic acid
CID 63936403
1-(cyclopentylmethyl)-N'-hydroxyindole-6-carboximidamide
CID 107917535

Frequently Asked Questions

What is the IUPAC name of 1-[(5,5-dimethyloxolan-2-yl)methyl]indole-6-carbothioamide?
The IUPAC name of 1-[(5,5-dimethyloxolan-2-yl)methyl]indole-6-carbothioamide (CID 107917461) is 1-[(5,5-dimethyloxolan-2-yl)methyl]indole-6-carbothioamide.
What is the SMILES notation for 1-[(5,5-dimethyloxolan-2-yl)methyl]indole-6-carbothioamide?
The canonical SMILES for 1-[(5,5-dimethyloxolan-2-yl)methyl]indole-6-carbothioamide is CC1(C)CCC(Cn2ccc3ccc(C(N)=S)cc32)O1.
What is the InChIKey of 1-[(5,5-dimethyloxolan-2-yl)methyl]indole-6-carbothioamide?
The InChIKey is IJBGEECPGUORKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-16(2)7-5-13(19-16)10-18-8-6-11-3-4-12(15(17)20)9-14(11)18/h3-4,6,8-9,13H,5,7,10H2,1-2H3,(H2,17,20).
What are the key properties of 1-[(5,5-dimethyloxolan-2-yl)methyl]indole-6-carbothioamide?
1-[(5,5-dimethyloxolan-2-yl)methyl]indole-6-carbothioamide has a molecular weight of 288.42 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,5-dimethyloxolan-2-yl)methyl]indole-6-carbothioamide is sourced from PubChem (CID 107917461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).