N-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide

C12H16N2S — CID 115616218

IUPACN-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide
SMILESCC(C)NC(=S)N1Cc2ccccc2C1
InChIInChI=1S/C12H16N2S/c1-9(2)13-12(15)14-7-10-5-3-4-6-11(10)8-14/h3-6,9H,7-8H2,1-2H3,(H,13,15)
InChIKeyWAPJSOSMQHJCRQ-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.29
Rot. Bonds1

About N-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide

N-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide (PubChem CID 115616218) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is N-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide.

Molecular Properties

Compound NameN-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide
PubChem CID115616218
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC NameN-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide
SMILESCC(C)NC(=S)N1Cc2ccccc2C1
InChIInChI=1S/C12H16N2S/c1-9(2)13-12(15)14-7-10-5-3-4-6-11(10)8-14/h3-6,9H,7-8H2,1-2H3,(H,13,15)
InChIKeyWAPJSOSMQHJCRQ-UHFFFAOYSA-N
XLogP2.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 58790057
4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
CID 8626833
N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide
CID 115616217
1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210
N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
CID 40554094
1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one
CID 107028048
N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 2375700
N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2886350
4-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110750023
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647686
(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one
CID 143154451
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647685

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide?
The IUPAC name of N-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide (CID 115616218) is N-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide.
What is the SMILES notation for N-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide?
The canonical SMILES for N-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide is CC(C)NC(=S)N1Cc2ccccc2C1.
What is the InChIKey of N-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide?
The InChIKey is WAPJSOSMQHJCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-9(2)13-12(15)14-7-10-5-3-4-6-11(10)8-14/h3-6,9H,7-8H2,1-2H3,(H,13,15).
What are the key properties of N-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide?
N-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide has a molecular weight of 220.34 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide is sourced from PubChem (CID 115616218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).