N-(4-tert-butylphenyl)sulfanyl-4-chloro-3-ethenyl-2-methylaniline;2-[ethenyl(methyl)amino]pyridin-3-ol

C27H32ClN3OS — CID 144874859

IUPACN-(4-tert-butylphenyl)sulfanyl-4-chloro-3-ethenyl-2-methylaniline;2-[ethenyl(methyl)amino]pyridin-3-ol
SMILESC=CN(C)c1ncccc1O.C=Cc1c(Cl)ccc(NSc2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C19H22ClNS.C8H10N2O/c1-6-16-13(2)18(12-11-17(16)20)21-22-15-9-7-14(8-10-15)19(3,4)5;1-3-10(2)8-7(11)5-4-6-9-8/h6-12,21H,1H2,2-5H3;3-6,11H,1H2,2H3
InChIKeyLQHSGNMYTVKHHM-UHFFFAOYSA-N
MW482.09 g/mol
LogP8.08
Rot. Bonds6

About N-(4-tert-butylphenyl)sulfanyl-4-chloro-3-ethenyl-2-methylaniline;2-[ethenyl(methyl)amino]pyridin-3-ol

N-(4-tert-butylphenyl)sulfanyl-4-chloro-3-ethenyl-2-methylaniline;2-[ethenyl(methyl)amino]pyridin-3-ol (PubChem CID 144874859) has the molecular formula C27H32ClN3OS and a molecular weight of 482.09 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)sulfanyl-4-chloro-3-ethenyl-2-methylaniline;2-[ethenyl(methyl)amino]pyridin-3-ol.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)sulfanyl-4-chloro-3-ethenyl-2-methylaniline;2-[ethenyl(methyl)amino]pyridin-3-ol
PubChem CID144874859
Molecular FormulaC27H32ClN3OS
Molecular Weight482.09 g/mol
Exact Mass481.20
IUPAC NameN-(4-tert-butylphenyl)sulfanyl-4-chloro-3-ethenyl-2-methylaniline;2-[ethenyl(methyl)amino]pyridin-3-ol
SMILESC=CN(C)c1ncccc1O.C=Cc1c(Cl)ccc(NSc2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C19H22ClNS.C8H10N2O/c1-6-16-13(2)18(12-11-17(16)20)21-22-15-9-7-14(8-10-15)19(3,4)5;1-3-10(2)8-7(11)5-4-6-9-8/h6-12,21H,1H2,2-5H3;3-6,11H,1H2,2H3
InChIKeyLQHSGNMYTVKHHM-UHFFFAOYSA-N
XLogP8.08
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.09
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone
CID 88856971
N-(4-tert-butylphenyl)sulfanyl-4-chloro-2-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyridin-7-amine
CID 144874906
5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid
CID 144857661
N-(4-tert-butylphenyl)sulfanylaniline
CID 145226245
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)pyridine-3-carboxamide
CID 110299286
3-chloro-2-[[(2-methyl-3-pyridinyl)amino]methyl]phenol
CID 114318234
3-chloro-2-methylpyridine;formaldehyde
CID 175449044
4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide
CID 3310322
1-(4-tert-butylphenyl)-N-methyl-1-(2-methyl-3-pyridinyl)methanamine
CID 105140419
N-(2,2-dimethylbutyl)-3-hydroxypyridine-2-carboxamide
CID 103461999
4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 768730
tert-butyl N-amino-N-(3-methyl-2-pyridinyl)carbamate
CID 173130501

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)sulfanyl-4-chloro-3-ethenyl-2-methylaniline;2-[ethenyl(methyl)amino]pyridin-3-ol?
The IUPAC name of N-(4-tert-butylphenyl)sulfanyl-4-chloro-3-ethenyl-2-methylaniline;2-[ethenyl(methyl)amino]pyridin-3-ol (CID 144874859) is N-(4-tert-butylphenyl)sulfanyl-4-chloro-3-ethenyl-2-methylaniline;2-[ethenyl(methyl)amino]pyridin-3-ol.
What is the SMILES notation for N-(4-tert-butylphenyl)sulfanyl-4-chloro-3-ethenyl-2-methylaniline;2-[ethenyl(methyl)amino]pyridin-3-ol?
The canonical SMILES for N-(4-tert-butylphenyl)sulfanyl-4-chloro-3-ethenyl-2-methylaniline;2-[ethenyl(methyl)amino]pyridin-3-ol is C=CN(C)c1ncccc1O.C=Cc1c(Cl)ccc(NSc2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of N-(4-tert-butylphenyl)sulfanyl-4-chloro-3-ethenyl-2-methylaniline;2-[ethenyl(methyl)amino]pyridin-3-ol?
The InChIKey is LQHSGNMYTVKHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNS.C8H10N2O/c1-6-16-13(2)18(12-11-17(16)20)21-22-15-9-7-14(8-10-15)19(3,4)5;1-3-10(2)8-7(11)5-4-6-9-8/h6-12,21H,1H2,2-5H3;3-6,11H,1H2,2H3.
What are the key properties of N-(4-tert-butylphenyl)sulfanyl-4-chloro-3-ethenyl-2-methylaniline;2-[ethenyl(methyl)amino]pyridin-3-ol?
N-(4-tert-butylphenyl)sulfanyl-4-chloro-3-ethenyl-2-methylaniline;2-[ethenyl(methyl)amino]pyridin-3-ol has a molecular weight of 482.09 g/mol, XLogP of 8.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)sulfanyl-4-chloro-3-ethenyl-2-methylaniline;2-[ethenyl(methyl)amino]pyridin-3-ol is sourced from PubChem (CID 144874859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).