S-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine

C19H24ClN3OS — CID 137467426

IUPACS-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine
SMILESCOc1ccc(Cl)cc1NCC1C(c2ccc(NSN)cc2)C1(C)C
InChIInChI=1S/C19H24ClN3OS/c1-19(2)15(11-22-16-10-13(20)6-9-17(16)24-3)18(19)12-4-7-14(8-5-12)23-25-21/h4-10,15,18,22-23H,11,21H2,1-3H3
InChIKeyLKEMVPTUUCGQJH-UHFFFAOYSA-N
MW377.94 g/mol
LogP5.13
Rot. Bonds7

About S-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine

S-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine (PubChem CID 137467426) has the molecular formula C19H24ClN3OS and a molecular weight of 377.94 g/mol. Its IUPAC name is S-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine
PubChem CID137467426
Molecular FormulaC19H24ClN3OS
Molecular Weight377.94 g/mol
Exact Mass377.13
IUPAC NameS-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine
SMILESCOc1ccc(Cl)cc1NCC1C(c2ccc(NSN)cc2)C1(C)C
InChIInChI=1S/C19H24ClN3OS/c1-19(2)15(11-22-16-10-13(20)6-9-17(16)24-3)18(19)12-4-7-14(8-5-12)23-25-21/h4-10,15,18,22-23H,11,21H2,1-3H3
InChIKeyLKEMVPTUUCGQJH-UHFFFAOYSA-N
XLogP5.13
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.94
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide
CID 123523170
4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 129203726
4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]-N-hydroxybenzenesulfonamide
CID 160919527
5-chloro-N-(cyclohexylmethyl)-2-methoxyaniline
CID 43079026
S-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine
CID 155259923
5-chloro-N-(2-fluoroethyl)-2-methoxyaniline
CID 80700235
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123
5-chloro-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950941
4-[(1S,3S)-3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2,2-dimethylcyclopropyl]benzenesulfonyl chloride
CID 160850173
4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 118182407
5-chloro-N-(3-fluoropropyl)-2-methoxyaniline
CID 81106313
5-chloro-N-(2-ethylbutyl)-2-methoxyaniline
CID 29289314

Frequently Asked Questions

What is the IUPAC name of S-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine?
The IUPAC name of S-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine (CID 137467426) is S-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine.
What is the SMILES notation for S-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine?
The canonical SMILES for S-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine is COc1ccc(Cl)cc1NCC1C(c2ccc(NSN)cc2)C1(C)C.
What is the InChIKey of S-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine?
The InChIKey is LKEMVPTUUCGQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3OS/c1-19(2)15(11-22-16-10-13(20)6-9-17(16)24-3)18(19)12-4-7-14(8-5-12)23-25-21/h4-10,15,18,22-23H,11,21H2,1-3H3.
What are the key properties of S-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine?
S-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine has a molecular weight of 377.94 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine is sourced from PubChem (CID 137467426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).