2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid

C12H15NOS — CID 115170087

IUPAC2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid
SMILESCN(Cc1ccc2c(c1)CCC2)C(=O)S
InChIInChI=1S/C12H15NOS/c1-13(12(14)15)8-9-5-6-10-3-2-4-11(10)7-9/h5-7H,2-4,8H2,1H3,(H,14,15)
InChIKeyNPQDLBQDVRPYSW-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.66
Rot. Bonds2

About 2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid

2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid (PubChem CID 115170087) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid
PubChem CID115170087
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid
SMILESCN(Cc1ccc2c(c1)CCC2)C(=O)S
InChIInChI=1S/C12H15NOS/c1-13(12(14)15)8-9-5-6-10-3-2-4-11(10)7-9/h5-7H,2-4,8H2,1H3,(H,14,15)
InChIKeyNPQDLBQDVRPYSW-UHFFFAOYSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 115190288
4-[methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]butan-2-one
CID 115235761
[methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol
CID 115228031
2-cyano-N-(2,3-dihydro-1H-inden-5-ylmethyl)-N-methylbutanamide
CID 115188347
N-hydroxy-2,2-dimethyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
CID 15670573
4-[methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]butan-1-ol
CID 115217645
3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 78891504
N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N,N'-dimethylmethanediamine
CID 115226970
2-[methyl-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetic acid
CID 43239744
methyl 2-[2-(2,3-dihydro-1H-inden-5-yl)ethyl-methylamino]-2-oxoacetate
CID 115142607
2-amino-3-[2,3-dihydro-1H-inden-5-ylmethyl(methyl)amino]propan-1-ol
CID 115120672
2-[propyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]acetic acid
CID 122040027

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid?
The IUPAC name of 2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid (CID 115170087) is 2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid?
The canonical SMILES for 2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid is CN(Cc1ccc2c(c1)CCC2)C(=O)S.
What is the InChIKey of 2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid?
The InChIKey is NPQDLBQDVRPYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-13(12(14)15)8-9-5-6-10-3-2-4-11(10)7-9/h5-7H,2-4,8H2,1H3,(H,14,15).
What are the key properties of 2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid?
2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid has a molecular weight of 221.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid is sourced from PubChem (CID 115170087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).