[3-(cyclopropylamino)phenyl]methanethiol

C10H13NS — CID 163530341

IUPAC[3-(cyclopropylamino)phenyl]methanethiol
SMILESSCc1cccc(NC2CC2)c1
InChIInChI=1S/C10H13NS/c12-7-8-2-1-3-10(6-8)11-9-4-5-9/h1-3,6,9,11-12H,4-5,7H2
InChIKeyDSLDYDQIDDKWCV-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.69
Rot. Bonds3

About [3-(cyclopropylamino)phenyl]methanethiol

[3-(cyclopropylamino)phenyl]methanethiol (PubChem CID 163530341) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is [3-(cyclopropylamino)phenyl]methanethiol.

Molecular Properties

Compound Name[3-(cyclopropylamino)phenyl]methanethiol
PubChem CID163530341
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name[3-(cyclopropylamino)phenyl]methanethiol
SMILESSCc1cccc(NC2CC2)c1
InChIInChI=1S/C10H13NS/c12-7-8-2-1-3-10(6-8)11-9-4-5-9/h1-3,6,9,11-12H,4-5,7H2
InChIKeyDSLDYDQIDDKWCV-UHFFFAOYSA-N
XLogP2.69
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(anilinomethyl)-N-cyclopropylaniline
CID 143695997
N-cyclohexyl-3-ethylaniline
CID 11009024
N-cyclopropyl-3-[(4-fluoroanilino)methyl]aniline
CID 68803252
N-cyclopropyl-3-(2-methoxyethoxymethyl)aniline
CID 103439171
2-[3-(cyclobutylamino)phenyl]acetonitrile
CID 131026744
1-N,3-N-dicyclohexylbenzene-1,3-diamine
CID 19708208
4-[3-(pyrrolidin-1-ylmethyl)anilino]cyclohexan-1-ol
CID 106593822
[3-[(1-methylpiperidin-4-yl)amino]phenyl]methanol
CID 43715020
N-[3-[(dimethylamino)methyl]phenyl]-4-methylcycloheptan-1-amine
CID 65080920
4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029899
N-[3-(aminomethyl)phenyl]-1-ethylpiperidin-4-amine
CID 174624334
4-ethyl-N-[3-(methoxymethyl)phenyl]cycloheptan-1-amine
CID 65084477

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylamino)phenyl]methanethiol?
The IUPAC name of [3-(cyclopropylamino)phenyl]methanethiol (CID 163530341) is [3-(cyclopropylamino)phenyl]methanethiol.
What is the SMILES notation for [3-(cyclopropylamino)phenyl]methanethiol?
The canonical SMILES for [3-(cyclopropylamino)phenyl]methanethiol is SCc1cccc(NC2CC2)c1.
What is the InChIKey of [3-(cyclopropylamino)phenyl]methanethiol?
The InChIKey is DSLDYDQIDDKWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c12-7-8-2-1-3-10(6-8)11-9-4-5-9/h1-3,6,9,11-12H,4-5,7H2.
What are the key properties of [3-(cyclopropylamino)phenyl]methanethiol?
[3-(cyclopropylamino)phenyl]methanethiol has a molecular weight of 179.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylamino)phenyl]methanethiol is sourced from PubChem (CID 163530341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).