2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide

C17H18N2S — CID 107854579

IUPAC2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NC1Cc2ccccc2C1
InChIInChI=1S/C17H18N2S/c1-11-5-4-8-15(17(18)20)16(11)19-14-9-12-6-2-3-7-13(12)10-14/h2-8,14,19H,9-10H2,1H3,(H2,18,20)
InChIKeyOWRRUWRLWGHXCE-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.21
Rot. Bonds3

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

2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide (PubChem CID 107854579) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide
PubChem CID107854579
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NC1Cc2ccccc2C1
InChIInChI=1S/C17H18N2S/c1-11-5-4-8-15(17(18)20)16(11)19-14-9-12-6-2-3-7-13(12)10-14/h2-8,14,19H,9-10H2,1H3,(H2,18,20)
InChIKeyOWRRUWRLWGHXCE-UHFFFAOYSA-N
XLogP3.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 107108196
3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide
CID 107108627
3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide
CID 107108661
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
N-(2-ethyl-6-methylphenyl)-2,3-dihydro-1H-inden-2-amine
CID 63448687
2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide
CID 107108014
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide
CID 107854596
2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide
CID 107854618
2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide
CID 107854597
2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide
CID 107108151
3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
CID 107107742

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide?
The IUPAC name of 2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide (CID 107854579) is 2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1NC1Cc2ccccc2C1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide?
The InChIKey is OWRRUWRLWGHXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-11-5-4-8-15(17(18)20)16(11)19-14-9-12-6-2-3-7-13(12)10-14/h2-8,14,19H,9-10H2,1H3,(H2,18,20).
What are the key properties of 2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide?
2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide has a molecular weight of 282.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107854579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).