2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide

C16H17N3S — CID 107854596

IUPAC2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide
SMILESCc1ccnc(NC2Cc3ccccc3C2)c1C(N)=S
InChIInChI=1S/C16H17N3S/c1-10-6-7-18-16(14(10)15(17)20)19-13-8-11-4-2-3-5-12(11)9-13/h2-7,13H,8-9H2,1H3,(H2,17,20)(H,18,19)
InChIKeyQYOSLGKEAZCHJX-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.60
Rot. Bonds3

About 2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide

2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide (PubChem CID 107854596) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide
PubChem CID107854596
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide
SMILESCc1ccnc(NC2Cc3ccccc3C2)c1C(N)=S
InChIInChI=1S/C16H17N3S/c1-10-6-7-18-16(14(10)15(17)20)19-13-8-11-4-2-3-5-12(11)9-13/h2-7,13H,8-9H2,1H3,(H2,17,20)(H,18,19)
InChIKeyQYOSLGKEAZCHJX-UHFFFAOYSA-N
XLogP2.60
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide?
The IUPAC name of 2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide (CID 107854596) is 2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide is Cc1ccnc(NC2Cc3ccccc3C2)c1C(N)=S.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide?
The InChIKey is QYOSLGKEAZCHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-10-6-7-18-16(14(10)15(17)20)19-13-8-11-4-2-3-5-12(11)9-13/h2-7,13H,8-9H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of 2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide?
2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide has a molecular weight of 283.40 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide is sourced from PubChem (CID 107854596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).