2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide

C17H18N2S2 — CID 107854597

IUPAC2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(NC2Cc3ccccc3C2)c1C(N)=S
InChIInChI=1S/C17H18N2S2/c1-21-15-8-4-7-14(16(15)17(18)20)19-13-9-11-5-2-3-6-12(11)10-13/h2-8,13,19H,9-10H2,1H3,(H2,18,20)
InChIKeyCWVBYSSJIBAHSL-UHFFFAOYSA-N
MW314.48 g/mol
LogP3.62
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide

2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide (PubChem CID 107854597) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide
PubChem CID107854597
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC Name2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(NC2Cc3ccccc3C2)c1C(N)=S
InChIInChI=1S/C17H18N2S2/c1-21-15-8-4-7-14(16(15)17(18)20)19-13-9-11-5-2-3-6-12(11)10-13/h2-8,13,19H,9-10H2,1H3,(H2,18,20)
InChIKeyCWVBYSSJIBAHSL-UHFFFAOYSA-N
XLogP3.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide
CID 114108085
2-hydroxy-6-methylsulfanylbenzenecarbothioamide
CID 136861846
2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide
CID 113385733
2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide
CID 107296337
2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide
CID 107854579
2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide
CID 107854596
2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide
CID 107585631
2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide
CID 114123377
2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
CID 113385759
2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide
CID 114881973
N-(2,3-dihydro-1H-inden-2-yl)naphthalen-1-amine
CID 43512758
6-bromo-N-(2-methylsulfanylphenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 63626750

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide?
The IUPAC name of 2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide (CID 107854597) is 2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide is CSc1cccc(NC2Cc3ccccc3C2)c1C(N)=S.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide?
The InChIKey is CWVBYSSJIBAHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S2/c1-21-15-8-4-7-14(16(15)17(18)20)19-13-9-11-5-2-3-6-12(11)10-13/h2-8,13,19H,9-10H2,1H3,(H2,18,20).
What are the key properties of 2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide?
2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide has a molecular weight of 314.48 g/mol, XLogP of 3.62, 4 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)-6-methylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 107854597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).