1H-indol-6-yl thiocyanate;methane

C10H10N2S — CID 156828147

IUPAC1H-indol-6-yl thiocyanate;methane
SMILESC.N#CSc1ccc2cc[nH]c2c1
InChIInChI=1S/C9H6N2S.CH4/c10-6-12-8-2-1-7-3-4-11-9(7)5-8;/h1-5,11H;1H4
InChIKeyPOAIPRHNJVADAO-UHFFFAOYSA-N
MW190.27 g/mol
LogP3.38
Rot. Bonds1

About 1H-indol-6-yl thiocyanate;methane

1H-indol-6-yl thiocyanate;methane (PubChem CID 156828147) has the molecular formula C10H10N2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 1H-indol-6-yl thiocyanate;methane.

Molecular Properties

Compound Name1H-indol-6-yl thiocyanate;methane
PubChem CID156828147
Molecular FormulaC10H10N2S
Molecular Weight190.27 g/mol
Exact Mass190.06
IUPAC Name1H-indol-6-yl thiocyanate;methane
SMILESC.N#CSc1ccc2cc[nH]c2c1
InChIInChI=1S/C9H6N2S.CH4/c10-6-12-8-2-1-7-3-4-11-9(7)5-8;/h1-5,11H;1H4
InChIKeyPOAIPRHNJVADAO-UHFFFAOYSA-N
XLogP3.38
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 1H-indol-6-yl thiocyanate;methane 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

(6-thiocyanatonaphthalen-2-yl) thiocyanate
CID 121009269
6-(trifluoromethylsulfanyl)-1H-indole
CID 142476966
6-propylsulfanyl-1H-indole
CID 22612775
(E)-3-(1H-indol-6-yl)prop-2-enenitrile
CID 131245943
acetic acid;1H-indole-6-carbonitrile
CID 175244295
hydron;6-methyl-1H-indole
CID 174894355
6-(3-methylbut-1-ynyl)-1H-indole
CID 118687565
5-fluoro-1H-indole-6-carbonitrile
CID 67025317
6-(bromomethyl)-1H-indole
CID 22062878
3-(1H-indol-6-ylamino)-2-methylbenzonitrile
CID 70020979
(4-chloro-3-methylphenyl) thiocyanate
CID 117033952
3-(1H-indol-6-yl)prop-2-yn-1-ol
CID 169485137

Frequently Asked Questions

What is the IUPAC name of 1H-indol-6-yl thiocyanate;methane?
The IUPAC name of 1H-indol-6-yl thiocyanate;methane (CID 156828147) is 1H-indol-6-yl thiocyanate;methane.
What is the SMILES notation for 1H-indol-6-yl thiocyanate;methane?
The canonical SMILES for 1H-indol-6-yl thiocyanate;methane is C.N#CSc1ccc2cc[nH]c2c1.
What is the InChIKey of 1H-indol-6-yl thiocyanate;methane?
The InChIKey is POAIPRHNJVADAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S.CH4/c10-6-12-8-2-1-7-3-4-11-9(7)5-8;/h1-5,11H;1H4.
What are the key properties of 1H-indol-6-yl thiocyanate;methane?
1H-indol-6-yl thiocyanate;methane has a molecular weight of 190.27 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-6-yl thiocyanate;methane is sourced from PubChem (CID 156828147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).