(4-ethyl-N-methylanilino)methanethiol

C10H15NS — CID 115227706

IUPAC(4-ethyl-N-methylanilino)methanethiol
SMILESCCc1ccc(N(C)CS)cc1
InChIInChI=1S/C10H15NS/c1-3-9-4-6-10(7-5-9)11(2)8-12/h4-7,12H,3,8H2,1-2H3
InChIKeyHPBIOQVSMGSYCL-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.57
Rot. Bonds3

About (4-ethyl-N-methylanilino)methanethiol

(4-ethyl-N-methylanilino)methanethiol (PubChem CID 115227706) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is (4-ethyl-N-methylanilino)methanethiol.

Molecular Properties

Compound Name(4-ethyl-N-methylanilino)methanethiol
PubChem CID115227706
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name(4-ethyl-N-methylanilino)methanethiol
SMILESCCc1ccc(N(C)CS)cc1
InChIInChI=1S/C10H15NS/c1-3-9-4-6-10(7-5-9)11(2)8-12/h4-7,12H,3,8H2,1-2H3
InChIKeyHPBIOQVSMGSYCL-UHFFFAOYSA-N
XLogP2.57
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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N'-(4-ethylphenyl)-N'-methylheptane-1,7-diamine
CID 62002474
3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119487
N'-(4-ethylphenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 62258743
1,4-diethylbenzene;ethane
CID 91207141
alumane;1,4-diethylbenzene
CID 174296012
1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol
CID 112561541
4-N-(4-ethylphenyl)-4-N-methylbenzene-1,4-diamine
CID 62001857
1-N-(4-ethylphenyl)-1-N,2-dimethylpentane-1,2-diamine
CID 62001526
N-[[4-(aminomethyl)furan-2-yl]methyl]-4-ethyl-N-methylaniline
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4-ethyl-N-methyl-N-(piperidin-4-ylmethyl)aniline
CID 62002097

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-N-methylanilino)methanethiol?
The IUPAC name of (4-ethyl-N-methylanilino)methanethiol (CID 115227706) is (4-ethyl-N-methylanilino)methanethiol.
What is the SMILES notation for (4-ethyl-N-methylanilino)methanethiol?
The canonical SMILES for (4-ethyl-N-methylanilino)methanethiol is CCc1ccc(N(C)CS)cc1.
What is the InChIKey of (4-ethyl-N-methylanilino)methanethiol?
The InChIKey is HPBIOQVSMGSYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-3-9-4-6-10(7-5-9)11(2)8-12/h4-7,12H,3,8H2,1-2H3.
What are the key properties of (4-ethyl-N-methylanilino)methanethiol?
(4-ethyl-N-methylanilino)methanethiol has a molecular weight of 181.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-N-methylanilino)methanethiol is sourced from PubChem (CID 115227706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).