anilino(phenyl)methanethiol

C13H13NS — CID 130255303

IUPACanilino(phenyl)methanethiol
SMILESSC(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C13H13NS/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10,13-15H
InChIKeyQRBTVKIQFYFXOM-UHFFFAOYSA-N
MW215.32 g/mol
LogP3.73
Rot. Bonds3

About anilino(phenyl)methanethiol

anilino(phenyl)methanethiol (PubChem CID 130255303) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is anilino(phenyl)methanethiol.

Molecular Properties

Compound Nameanilino(phenyl)methanethiol
PubChem CID130255303
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Nameanilino(phenyl)methanethiol
SMILESSC(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C13H13NS/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10,13-15H
InChIKeyQRBTVKIQFYFXOM-UHFFFAOYSA-N
XLogP3.73
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.73
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-[(1R)-2,2-dimethyl-1-phenylpropyl]aniline
CID 66545590
N-(2,2-dimethyl-1-phenylpropyl)aniline
CID 11402191
(2R)-2-anilino-2-phenylacetic acid
CID 6999890
(1S,2S)-2-anilino-1,2-diphenylethanol
CID 1236280
N',N"-diphenylmethanetriamine
CID 89357309
N-[phenyl(pyridin-3-yl)methyl]aniline
CID 59907870
(1S,2S)-1-anilino-1-phenylpropan-2-ol
CID 166445226
phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol
CID 10403885
(2S)-2-anilino-2-phenylacetate
CID 6993805
phenyl(sulfanyl)methanol;phosphorous acid
CID 173449716
N-(1,3-diphenylprop-2-ynyl)aniline
CID 11196846
N-[phenyl(1H-pyrrol-2-yl)methyl]aniline
CID 174623449

Frequently Asked Questions

What is the IUPAC name of anilino(phenyl)methanethiol?
The IUPAC name of anilino(phenyl)methanethiol (CID 130255303) is anilino(phenyl)methanethiol.
What is the SMILES notation for anilino(phenyl)methanethiol?
The canonical SMILES for anilino(phenyl)methanethiol is SC(Nc1ccccc1)c1ccccc1.
What is the InChIKey of anilino(phenyl)methanethiol?
The InChIKey is QRBTVKIQFYFXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10,13-15H.
What are the key properties of anilino(phenyl)methanethiol?
anilino(phenyl)methanethiol has a molecular weight of 215.32 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anilino(phenyl)methanethiol is sourced from PubChem (CID 130255303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).