N-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline

C17H16N2S2 — CID 60694138

IUPACN-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline
SMILESCSc1ccc(CNc2ccc(-c3nccs3)cc2)cc1
InChIInChI=1S/C17H16N2S2/c1-20-16-8-2-13(3-9-16)12-19-15-6-4-14(5-7-15)17-18-10-11-21-17/h2-11,19H,12H2,1H3
InChIKeyCREYJBWVPNHBLQ-UHFFFAOYSA-N
MW312.46 g/mol
LogP5.14
Rot. Bonds5

About N-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline

N-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline (PubChem CID 60694138) has the molecular formula C17H16N2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline
PubChem CID60694138
Molecular FormulaC17H16N2S2
Molecular Weight312.46 g/mol
Exact Mass312.08
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline
SMILESCSc1ccc(CNc2ccc(-c3nccs3)cc2)cc1
InChIInChI=1S/C17H16N2S2/c1-20-16-8-2-13(3-9-16)12-19-15-6-4-14(5-7-15)17-18-10-11-21-17/h2-11,19H,12H2,1H3
InChIKeyCREYJBWVPNHBLQ-UHFFFAOYSA-N
XLogP5.14
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.46
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dimethylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline
CID 60694542
4-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline;hydrochloride
CID 155819299
N-methyl-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine
CID 18525747
N-(pyrimidin-4-ylmethyl)-4-(1,3-thiazol-2-yl)aniline
CID 62749085
N-[(3-bromothiophen-2-yl)methyl]-4-(1,3-thiazol-2-yl)aniline
CID 115380154
2-[[4-(1,3-thiazol-2-yl)anilino]methyl]phenol
CID 60927719
N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)aniline
CID 62352245
6-fluoro-N-[(4-methylsulfanylphenyl)methyl]pyridin-3-amine
CID 103825810
N-(2-ethylbutyl)-4-(1,3-thiazol-2-yl)aniline
CID 54861913
N-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline
CID 115749257
2-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole
CID 901538
N-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline
CID 63696540

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline (CID 60694138) is N-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline is CSc1ccc(CNc2ccc(-c3nccs3)cc2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline?
The InChIKey is CREYJBWVPNHBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S2/c1-20-16-8-2-13(3-9-16)12-19-15-6-4-14(5-7-15)17-18-10-11-21-17/h2-11,19H,12H2,1H3.
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline?
N-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline has a molecular weight of 312.46 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline is sourced from PubChem (CID 60694138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).