4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-imidazole-2-carbothialdehyde

C13H13ClN2S — CID 174446921

IUPAC4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-imidazole-2-carbothialdehyde
SMILESS=CC1NC=C(C2Cc3cccc(Cl)c3C2)N1
InChIInChI=1S/C13H13ClN2S/c14-11-3-1-2-8-4-9(5-10(8)11)12-6-15-13(7-17)16-12/h1-3,6-7,9,13,15-16H,4-5H2
InChIKeyGOSDEFZWDJPLOS-UHFFFAOYSA-N
MW264.78 g/mol
LogP2.41
Rot. Bonds2

About 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-imidazole-2-carbothialdehyde

4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-imidazole-2-carbothialdehyde (PubChem CID 174446921) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-imidazole-2-carbothialdehyde.

Molecular Properties

Compound Name4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-imidazole-2-carbothialdehyde
PubChem CID174446921
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-imidazole-2-carbothialdehyde
SMILESS=CC1NC=C(C2Cc3cccc(Cl)c3C2)N1
InChIInChI=1S/C13H13ClN2S/c14-11-3-1-2-8-4-9(5-10(8)11)12-6-15-13(7-17)16-12/h1-3,6-7,9,13,15-16H,4-5H2
InChIKeyGOSDEFZWDJPLOS-UHFFFAOYSA-N
XLogP2.41
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-cyclopropyl-2,3-dihydro-1H-inden-2-amine
CID 83834003
2-(4-chloro-2,3-dihydro-1H-inden-2-yl)acetaldehyde
CID 105448649
4-chloro-N-ethyl-2,3-dihydro-1H-inden-2-amine
CID 23396987
5-chloro-N-cyclopropyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 83838580
2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)propanoic acid
CID 105422430
5-chloro-1,4-dihydroisoquinoline
CID 91099203
2-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2-methylpropan-1-amine
CID 105481561
(2R)-7-chloro-2-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 130682483
(2S)-4-chloro-2-methyl-2,3-dihydro-1H-indole
CID 129375705
bis((Z)-but-2-enedioic acid);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine
CID 86744867
6-chloro-3-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 84720667
(2R)-2-amino-1-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)propan-1-one
CID 178126498

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-imidazole-2-carbothialdehyde?
The IUPAC name of 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-imidazole-2-carbothialdehyde (CID 174446921) is 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-imidazole-2-carbothialdehyde.
What is the SMILES notation for 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-imidazole-2-carbothialdehyde?
The canonical SMILES for 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-imidazole-2-carbothialdehyde is S=CC1NC=C(C2Cc3cccc(Cl)c3C2)N1.
What is the InChIKey of 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-imidazole-2-carbothialdehyde?
The InChIKey is GOSDEFZWDJPLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c14-11-3-1-2-8-4-9(5-10(8)11)12-6-15-13(7-17)16-12/h1-3,6-7,9,13,15-16H,4-5H2.
What are the key properties of 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-imidazole-2-carbothialdehyde?
4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-imidazole-2-carbothialdehyde has a molecular weight of 264.78 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-imidazole-2-carbothialdehyde is sourced from PubChem (CID 174446921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).