1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine

C22H27N5S — CID 142992055

IUPAC1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine
SMILESCCNCc1cncc(-c2ccc(N)c(Nc3cccc(SC)c3N)c2)c1C
InChIInChI=1S/C22H27N5S/c1-4-25-11-16-12-26-13-17(14(16)2)15-8-9-18(23)20(10-15)27-19-6-5-7-21(28-3)22(19)24/h5-10,12-13,25,27H,4,11,23-24H2,1-3H3
InChIKeyRRCFDENEFYYOST-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.80
Rot. Bonds7

About 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine

1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine (PubChem CID 142992055) has the molecular formula C22H27N5S and a molecular weight of 393.56 g/mol. Its IUPAC name is 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine
PubChem CID142992055
Molecular FormulaC22H27N5S
Molecular Weight393.56 g/mol
Exact Mass393.20
IUPAC Name1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine
SMILESCCNCc1cncc(-c2ccc(N)c(Nc3cccc(SC)c3N)c2)c1C
InChIInChI=1S/C22H27N5S/c1-4-25-11-16-12-26-13-17(14(16)2)15-8-9-18(23)20(10-15)27-19-6-5-7-21(28-3)22(19)24/h5-10,12-13,25,27H,4,11,23-24H2,1-3H3
InChIKeyRRCFDENEFYYOST-UHFFFAOYSA-N
XLogP4.80
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline
CID 90986505
N-methyl-4-(trifluoromethyl)-2-[[3-(trifluoromethylsulfanyl)-4-pyridinyl]methylideneamino]aniline
CID 144081376
4-N-(4-ethylphenyl)-2-(methylideneamino)-1-N-[2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]benzene-1,4-diamine
CID 156570971
5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine
CID 145439101
3-[3-(Methylsulfanyl)phenyl]-1-{4-[(pyridin-4-YL)methyl]phenyl}thiourea
CID 2214715
Benzyl-(2-methanesulfonyl-4-pyridin-4-yl-phenyl)-amine
CID 59759974
1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane
CID 142992054
butane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline
CID 143056529
5-(4-methylsulfinylphenyl)-N-phenylpyridin-3-amine
CID 143257850
2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine
CID 143532824
2-N-[1-[4-[3-(methylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine
CID 143532837
2-N-[1-[4-(dimethylamino)phenyl]ethenyl]-4-pyridin-4-ylbenzene-1,2-diamine
CID 143559691

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine?
The IUPAC name of 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine (CID 142992055) is 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine is CCNCc1cncc(-c2ccc(N)c(Nc3cccc(SC)c3N)c2)c1C.
What is the InChIKey of 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine?
The InChIKey is RRCFDENEFYYOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5S/c1-4-25-11-16-12-26-13-17(14(16)2)15-8-9-18(23)20(10-15)27-19-6-5-7-21(28-3)22(19)24/h5-10,12-13,25,27H,4,11,23-24H2,1-3H3.
What are the key properties of 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine?
1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine has a molecular weight of 393.56 g/mol, XLogP of 4.80, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine is sourced from PubChem (CID 142992055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).