N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-1-thiophen-2-ylmethanimine

C16H15N3S2 — CID 747720

IUPACN-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-1-thiophen-2-ylmethanimine
SMILESCc1n[nH]c(C)c1Sc1ccccc1/N=C/c1cccs1
InChIInChI=1S/C16H15N3S2/c1-11-16(12(2)19-18-11)21-15-8-4-3-7-14(15)17-10-13-6-5-9-20-13/h3-10H,1-2H3,(H,18,19)/b17-10+
InChIKeySRHGVLBGTPVFIO-LICLKQGHSA-N
MW313.45 g/mol
LogP4.99
Rot. Bonds4

About N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-1-thiophen-2-ylmethanimine

N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-1-thiophen-2-ylmethanimine (PubChem CID 747720) has the molecular formula C16H15N3S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-1-thiophen-2-ylmethanimine.

Molecular Properties

Compound NameN-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-1-thiophen-2-ylmethanimine
PubChem CID747720
Molecular FormulaC16H15N3S2
Molecular Weight313.45 g/mol
Exact Mass313.07
IUPAC NameN-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-1-thiophen-2-ylmethanimine
SMILESCc1n[nH]c(C)c1Sc1ccccc1/N=C/c1cccs1
InChIInChI=1S/C16H15N3S2/c1-11-16(12(2)19-18-11)21-15-8-4-3-7-14(15)17-10-13-6-5-9-20-13/h3-10H,1-2H3,(H,18,19)/b17-10+
InChIKeySRHGVLBGTPVFIO-LICLKQGHSA-N
XLogP4.99
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Terevalefim
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2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline
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5-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrazole
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5-Butyl-3-(2'-thienyl)pyrazole
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5-Pentyl-3-(2'-thienyl)pyrazole
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3-phenylsulfanyl-5-thiophen-2-yl-1H-pyrazole
CID 21454027
5-[5-(thiolan-2-yl)thiophen-2-yl]-1H-pyrazole
CID 154572777
5-(Methylthio)-3-(thiophen-2-yl)-1H-pyrazole
CID 2807383
5-(5-pent-1-enylthiophen-2-yl)-1H-pyrazole
CID 90949106
(2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine
CID 140648723

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-1-thiophen-2-ylmethanimine?
The IUPAC name of N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-1-thiophen-2-ylmethanimine (CID 747720) is N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-1-thiophen-2-ylmethanimine.
What is the SMILES notation for N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-1-thiophen-2-ylmethanimine?
The canonical SMILES for N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-1-thiophen-2-ylmethanimine is Cc1n[nH]c(C)c1Sc1ccccc1/N=C/c1cccs1.
What is the InChIKey of N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-1-thiophen-2-ylmethanimine?
The InChIKey is SRHGVLBGTPVFIO-LICLKQGHSA-N. The full InChI is InChI=1S/C16H15N3S2/c1-11-16(12(2)19-18-11)21-15-8-4-3-7-14(15)17-10-13-6-5-9-20-13/h3-10H,1-2H3,(H,18,19)/b17-10+.
What are the key properties of N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-1-thiophen-2-ylmethanimine?
N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-1-thiophen-2-ylmethanimine has a molecular weight of 313.45 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-1-thiophen-2-ylmethanimine is sourced from PubChem (CID 747720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).