methanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate

C13H16N2O2S2 — CID 171100441

IUPACmethanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate
SMILESCS.O.ONc1ccc2c(c1)Sc1ccccc1N2
InChIInChI=1S/C12H10N2OS.CH4S.H2O/c15-14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13-10;1-2;/h1-7,13-15H;2H,1H3;1H2
InChIKeyIIFCAGGMFPFTTQ-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.42
Rot. Bonds1

About methanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate

methanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate (PubChem CID 171100441) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is methanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate.

Molecular Properties

Compound Namemethanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate
PubChem CID171100441
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Namemethanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate
SMILESCS.O.ONc1ccc2c(c1)Sc1ccccc1N2
InChIInChI=1S/C12H10N2OS.CH4S.H2O/c15-14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13-10;1-2;/h1-7,13-15H;2H,1H3;1H2
InChIKeyIIFCAGGMFPFTTQ-UHFFFAOYSA-N
XLogP3.42
TPSA75.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate 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-(7-sulfanyl-10H-phenothiazin-3-yl)hydroxylamine
CID 169193149
N-ethyl-10H-phenothiazin-3-amine
CID 163231038
ethane;10H-phenothiazine
CID 90730014
ethyl N-(10H-phenothiazin-3-yl)carbamate
CID 15556094
2-cyano-N-(10H-phenothiazin-3-yl)acetamide
CID 172645707
boric acid;10H-phenothiazine
CID 159987394
copper;10H-phenothiazine;hydrochloride
CID 70634229
CID 174744500
CID 174744500
3-(7-methylthianthren-2-yl)-10H-phenothiazine
CID 175624592
10H-phenothiazine-3-carboxamide
CID 153418714
12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine
CID 10616877
2-methyl-10H-phenothiazine
CID 611628

Frequently Asked Questions

What is the IUPAC name of methanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate?
The IUPAC name of methanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate (CID 171100441) is methanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate.
What is the SMILES notation for methanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate?
The canonical SMILES for methanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate is CS.O.ONc1ccc2c(c1)Sc1ccccc1N2.
What is the InChIKey of methanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate?
The InChIKey is IIFCAGGMFPFTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS.CH4S.H2O/c15-14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13-10;1-2;/h1-7,13-15H;2H,1H3;1H2.
What are the key properties of methanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate?
methanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate has a molecular weight of 296.42 g/mol, XLogP of 3.42, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate is sourced from PubChem (CID 171100441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).