(benzylamino)methanethiol

C8H11NS — CID 88942779

IUPAC(benzylamino)methanethiol
SMILESSCNCc1ccccc1
InChIInChI=1S/C8H11NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
InChIKeyFEZLERGBVULKJR-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.66
Rot. Bonds3

About (benzylamino)methanethiol

(benzylamino)methanethiol (PubChem CID 88942779) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is (benzylamino)methanethiol.

Molecular Properties

Compound Name(benzylamino)methanethiol
PubChem CID88942779
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name(benzylamino)methanethiol
SMILESSCNCc1ccccc1
InChIInChI=1S/C8H11NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
InChIKeyFEZLERGBVULKJR-UHFFFAOYSA-N
XLogP1.66
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
N-benzyl-1-phenylmethanamine;λ2-stannane;hydrochloride
CID 174862297
N-benzyl-1-phenylmethanamine;dichlorotitanium
CID 174633271
(naphthalen-2-ylmethylamino)methanethiol
CID 115228012
N-[[4-[[4-[(benzylamino)methyl]phenyl]methyl]phenyl]methyl]-1-phenylmethanamine;dihydrochloride
CID 24837605
N-benzylethanamine;tris(yttrium)
CID 158198357
3-[(benzylamino)methyl]benzenethiol
CID 145471607
(2S)-N-benzyl-2-(18F)fluoro-3-phenylpropan-1-amine
CID 177481068
2-(benzylamino)acetaldehyde
CID 2769654
N-benzyl-N'-phenylmethanediamine
CID 151589453
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173

Frequently Asked Questions

What is the IUPAC name of (benzylamino)methanethiol?
The IUPAC name of (benzylamino)methanethiol (CID 88942779) is (benzylamino)methanethiol.
What is the SMILES notation for (benzylamino)methanethiol?
The canonical SMILES for (benzylamino)methanethiol is SCNCc1ccccc1.
What is the InChIKey of (benzylamino)methanethiol?
The InChIKey is FEZLERGBVULKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2.
What are the key properties of (benzylamino)methanethiol?
(benzylamino)methanethiol has a molecular weight of 153.25 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylamino)methanethiol is sourced from PubChem (CID 88942779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).