benzenethiol;methanamine

C9H21N3S — CID 174416805

IUPACbenzenethiol;methanamine
SMILESCN.CN.CN.Sc1ccccc1
InChIInChI=1S/C6H6S.3CH5N/c7-6-4-2-1-3-5-6;3*1-2/h1-5,7H;3*2H2,1H3
InChIKeyPUWFDQNTNQYNMK-UHFFFAOYSA-N
MW203.35 g/mol
LogP0.70
Rot. Bonds

About benzenethiol;methanamine

benzenethiol;methanamine (PubChem CID 174416805) has the molecular formula C9H21N3S and a molecular weight of 203.35 g/mol. Its IUPAC name is benzenethiol;methanamine.

Molecular Properties

Compound Namebenzenethiol;methanamine
PubChem CID174416805
Molecular FormulaC9H21N3S
Molecular Weight203.35 g/mol
Exact Mass203.15
IUPAC Namebenzenethiol;methanamine
SMILESCN.CN.CN.Sc1ccccc1
InChIInChI=1S/C6H6S.3CH5N/c7-6-4-2-1-3-5-6;3*1-2/h1-5,7H;3*2H2,1H3
InChIKeyPUWFDQNTNQYNMK-UHFFFAOYSA-N
XLogP0.70
TPSA78.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium benzenethiol
CID 21480154
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CID 173102690
magnesium;benzenethiol;hydride
CID 173349769
benzenethiol;butane;hydrate
CID 174869376
benzenethiol;sulfur dioxide
CID 67056260
benzenethiol;dioxotitanium
CID 174468726
benzenethiol;ethane;4-methylbenzenethiol
CID 144560916
CID 21119592
CID 21119592
benzenethiol;chlorobenzene
CID 158473676
benzenethiol;ethane;methylsulfanylbenzene
CID 145032144

Frequently Asked Questions

What is the IUPAC name of benzenethiol;methanamine?
The IUPAC name of benzenethiol;methanamine (CID 174416805) is benzenethiol;methanamine.
What is the SMILES notation for benzenethiol;methanamine?
The canonical SMILES for benzenethiol;methanamine is CN.CN.CN.Sc1ccccc1.
What is the InChIKey of benzenethiol;methanamine?
The InChIKey is PUWFDQNTNQYNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S.3CH5N/c7-6-4-2-1-3-5-6;3*1-2/h1-5,7H;3*2H2,1H3.
What are the key properties of benzenethiol;methanamine?
benzenethiol;methanamine has a molecular weight of 203.35 g/mol, XLogP of 0.70, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;methanamine is sourced from PubChem (CID 174416805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).