(5-chloro-4-methoxy-2-methylanilino)methanethiol

C9H12ClNOS — CID 115227610

IUPAC(5-chloro-4-methoxy-2-methylanilino)methanethiol
SMILESCOc1cc(C)c(NCS)cc1Cl
InChIInChI=1S/C9H12ClNOS/c1-6-3-9(12-2)7(10)4-8(6)11-5-13/h3-4,11,13H,5H2,1-2H3
InChIKeyPANJKYGLSSQHFY-UHFFFAOYSA-N
MW217.72 g/mol
LogP2.96
Rot. Bonds3

About (5-chloro-4-methoxy-2-methylanilino)methanethiol

(5-chloro-4-methoxy-2-methylanilino)methanethiol (PubChem CID 115227610) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is (5-chloro-4-methoxy-2-methylanilino)methanethiol.

Molecular Properties

Compound Name(5-chloro-4-methoxy-2-methylanilino)methanethiol
PubChem CID115227610
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Name(5-chloro-4-methoxy-2-methylanilino)methanethiol
SMILESCOc1cc(C)c(NCS)cc1Cl
InChIInChI=1S/C9H12ClNOS/c1-6-3-9(12-2)7(10)4-8(6)11-5-13/h3-4,11,13H,5H2,1-2H3
InChIKeyPANJKYGLSSQHFY-UHFFFAOYSA-N
XLogP2.96
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine
CID 115197672
N'-(5-chloro-4-methoxy-2-methylphenyl)-N-ethylethane-1,2-diamine
CID 115205581
(2,5-dimethoxy-4-methylanilino)methanethiol
CID 115227630
1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine
CID 115199013
2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol
CID 115133125
tert-butyl N-(5-chloro-4-methoxy-2-methylphenyl)carbamate
CID 69097022
N'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine
CID 115225402
2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid
CID 82497514
1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylurea
CID 115168887
5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210121
3-amino-N-(5-chloro-4-methoxy-2-methylphenyl)propanamide
CID 82497353
4,5-dimethoxy-N-(2-methoxyethyl)-2-methylaniline
CID 98783881

Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-methoxy-2-methylanilino)methanethiol?
The IUPAC name of (5-chloro-4-methoxy-2-methylanilino)methanethiol (CID 115227610) is (5-chloro-4-methoxy-2-methylanilino)methanethiol.
What is the SMILES notation for (5-chloro-4-methoxy-2-methylanilino)methanethiol?
The canonical SMILES for (5-chloro-4-methoxy-2-methylanilino)methanethiol is COc1cc(C)c(NCS)cc1Cl.
What is the InChIKey of (5-chloro-4-methoxy-2-methylanilino)methanethiol?
The InChIKey is PANJKYGLSSQHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNOS/c1-6-3-9(12-2)7(10)4-8(6)11-5-13/h3-4,11,13H,5H2,1-2H3.
What are the key properties of (5-chloro-4-methoxy-2-methylanilino)methanethiol?
(5-chloro-4-methoxy-2-methylanilino)methanethiol has a molecular weight of 217.72 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-methoxy-2-methylanilino)methanethiol is sourced from PubChem (CID 115227610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).