N-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine

C17H25N3S — CID 103010863

IUPACN-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine
SMILESCCNC(CCc1cnn(C)c1)CSc1ccc(C)cc1
InChIInChI=1S/C17H25N3S/c1-4-18-16(8-7-15-11-19-20(3)12-15)13-21-17-9-5-14(2)6-10-17/h5-6,9-12,16,18H,4,7-8,13H2,1-3H3
InChIKeyRUTSDYIOMZPSMS-UHFFFAOYSA-N
MW303.48 g/mol
LogP3.43
Rot. Bonds8

About N-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine

N-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine (PubChem CID 103010863) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is N-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine
PubChem CID103010863
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC NameN-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine
SMILESCCNC(CCc1cnn(C)c1)CSc1ccc(C)cc1
InChIInChI=1S/C17H25N3S/c1-4-18-16(8-7-15-11-19-20(3)12-15)13-21-17-9-5-14(2)6-10-17/h5-6,9-12,16,18H,4,7-8,13H2,1-3H3
InChIKeyRUTSDYIOMZPSMS-UHFFFAOYSA-N
XLogP3.43
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-(4-methylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 66065206
1-cyclopropyl-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103011602
2-N-ethyl-1-N,1-N-dimethyl-4-(1-methylpyrazol-4-yl)butane-1,2-diamine
CID 103011226
N-methyl-1-(4-methylphenyl)-5-(1-methylpyrazol-4-yl)pentan-3-amine
CID 103030182
N-ethyl-5-methyl-1-(4-methylphenyl)sulfanylhexan-2-amine
CID 66066786
N-ethyl-1-(1-methylpyrazol-4-yl)hex-5-en-3-amine
CID 103012216
1-N,1-N,3-N-triethyl-5-(1-methylpyrazol-4-yl)pentane-1,3-diamine
CID 103011204
N-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine
CID 103030225
N-ethyl-4-(1-methylpyrazol-4-yl)-1-(oxolan-2-yl)butan-2-amine
CID 103009231
N-ethyl-4-(2-methylphenyl)-1-(1-methylpyrazol-4-yl)butan-2-amine
CID 105114186
N-ethyl-4-(1-methylpyrazol-4-yl)-1-phenoxybutan-2-amine
CID 103009843
1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103008240

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine?
The IUPAC name of N-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine (CID 103010863) is N-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine.
What is the SMILES notation for N-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine?
The canonical SMILES for N-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine is CCNC(CCc1cnn(C)c1)CSc1ccc(C)cc1.
What is the InChIKey of N-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine?
The InChIKey is RUTSDYIOMZPSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-4-18-16(8-7-15-11-19-20(3)12-15)13-21-17-9-5-14(2)6-10-17/h5-6,9-12,16,18H,4,7-8,13H2,1-3H3.
What are the key properties of N-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine?
N-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine has a molecular weight of 303.48 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine is sourced from PubChem (CID 103010863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).