5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol

C18H23ClN2OS — CID 118374502

IUPAC5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol
SMILESCNc1ccccc1C(NCCCOC)c1ccc(Cl)cc1S
InChIInChI=1S/C18H23ClN2OS/c1-20-16-7-4-3-6-14(16)18(21-10-5-11-22-2)15-9-8-13(19)12-17(15)23/h3-4,6-9,12,18,20-21,23H,5,10-11H2,1-2H3
InChIKeyZIPFQAMXLSYYFV-UHFFFAOYSA-N
MW350.92 g/mol
LogP4.39
Rot. Bonds8

About 5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol

5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol (PubChem CID 118374502) has the molecular formula C18H23ClN2OS and a molecular weight of 350.92 g/mol. Its IUPAC name is 5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol.

Molecular Properties

Compound Name5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol
PubChem CID118374502
Molecular FormulaC18H23ClN2OS
Molecular Weight350.92 g/mol
Exact Mass350.12
IUPAC Name5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol
SMILESCNc1ccccc1C(NCCCOC)c1ccc(Cl)cc1S
InChIInChI=1S/C18H23ClN2OS/c1-20-16-7-4-3-6-14(16)18(21-10-5-11-22-2)15-9-8-13(19)12-17(15)23/h3-4,6-9,12,18,20-21,23H,5,10-11H2,1-2H3
InChIKeyZIPFQAMXLSYYFV-UHFFFAOYSA-N
XLogP4.39
TPSA33.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.92
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate
CID 126713179
2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol
CID 163239844
N-[1-(2-fluorophenyl)ethyl]-3-methoxypropan-1-amine
CID 43205059
4-chloro-N-methyl-2-[(R)-methylamino(naphthalen-1-yl)methyl]aniline
CID 46187257
N-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]-N',N'-bis(2-methoxyethyl)ethane-1,2-diamine
CID 10971964
N-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline
CID 144921825
N-[1-(4-chlorophenyl)propan-2-yl]-4-methoxybutan-1-amine
CID 103910375
N-[2-(3-chlorophenoxy)ethyl]-3-methoxypropan-1-amine
CID 60684435
3-methoxy-N-[(R)-phenyl(pyridin-4-yl)methyl]propan-1-amine
CID 7097979
2-N-(5-chloro-2-methoxyphenyl)-4-N-(3-methoxypropyl)quinazoline-2,4-diamine
CID 91963458
N-[(4-chloro-2-fluorophenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 63081777
1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine
CID 78924376

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol?
The IUPAC name of 5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol (CID 118374502) is 5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol.
What is the SMILES notation for 5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol?
The canonical SMILES for 5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol is CNc1ccccc1C(NCCCOC)c1ccc(Cl)cc1S.
What is the InChIKey of 5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol?
The InChIKey is ZIPFQAMXLSYYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2OS/c1-20-16-7-4-3-6-14(16)18(21-10-5-11-22-2)15-9-8-13(19)12-17(15)23/h3-4,6-9,12,18,20-21,23H,5,10-11H2,1-2H3.
What are the key properties of 5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol?
5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol has a molecular weight of 350.92 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol is sourced from PubChem (CID 118374502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).