1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea

C16H17N3S — CID 23738634

IUPAC1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)NC1CCc2ccccc21
InChIInChI=1S/C16H17N3S/c20-16(18-11-12-4-3-9-17-10-12)19-15-8-7-13-5-1-2-6-14(13)15/h1-6,9-10,15H,7-8,11H2,(H2,18,19,20)
InChIKeyVCGYPXKIUWTKTC-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.73
Rot. Bonds3

About 1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea

1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 23738634) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea
PubChem CID23738634
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)NC1CCc2ccccc21
InChIInChI=1S/C16H17N3S/c20-16(18-11-12-4-3-9-17-10-12)19-15-8-7-13-5-1-2-6-14(13)15/h1-6,9-10,15H,7-8,11H2,(H2,18,19,20)
InChIKeyVCGYPXKIUWTKTC-UHFFFAOYSA-N
XLogP2.73
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.73
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

1-cyclopropyl-3-(pyridin-3-ylmethyl)thiourea
CID 972429
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea
CID 98293669
1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea
CID 59088084
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873393
1-benzyl-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873392
N-(2,3-dihydro-1H-inden-1-yl)-3-fluoropyridine-4-carboxamide
CID 115645626
1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea
CID 56824357
pyridin-3-ylmethylcarbamodithioic acid;hydrochloride
CID 89413120
N-(2-pyridin-3-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 60894294
3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69430132
N-(pyridin-3-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 112509693

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea (CID 23738634) is 1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea is S=C(NCc1cccnc1)NC1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is VCGYPXKIUWTKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c20-16(18-11-12-4-3-9-17-10-12)19-15-8-7-13-5-1-2-6-14(13)15/h1-6,9-10,15H,7-8,11H2,(H2,18,19,20).
What are the key properties of 1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea?
1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 283.40 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 23738634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).