4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile

C16H15N5S — CID 100775131

IUPAC4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile
SMILESCn1ccnc1Cn1c(C#N)cc(N)c1Sc1ccccc1
InChIInChI=1S/C16H15N5S/c1-20-8-7-19-15(20)11-21-12(10-17)9-14(18)16(21)22-13-5-3-2-4-6-13/h2-9H,11,18H2,1H3
InChIKeyWHKQDJOMTWOBRX-UHFFFAOYSA-N
MW309.40 g/mol
LogP2.87
Rot. Bonds4

About 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile

4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile (PubChem CID 100775131) has the molecular formula C16H15N5S and a molecular weight of 309.40 g/mol. Its IUPAC name is 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile
PubChem CID100775131
Molecular FormulaC16H15N5S
Molecular Weight309.40 g/mol
Exact Mass309.10
IUPAC Name4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile
SMILESCn1ccnc1Cn1c(C#N)cc(N)c1Sc1ccccc1
InChIInChI=1S/C16H15N5S/c1-20-8-7-19-15(20)11-21-12(10-17)9-14(18)16(21)22-13-5-3-2-4-6-13/h2-9H,11,18H2,1H3
InChIKeyWHKQDJOMTWOBRX-UHFFFAOYSA-N
XLogP2.87
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile
CID 100770819
methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate
CID 100775025
1-[(1-methylimidazol-2-yl)methyl]pyrrole-2-carbonitrile
CID 114652451
3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline
CID 79133511
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 23852101
4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772785
3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714478
3-[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile
CID 155910347
4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772693
4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 104711813
5-amino-6-[(1-methylimidazol-2-yl)methylamino]pyridine-3-carbonitrile
CID 103468425
7-chloro-1-[(1-methylimidazol-2-yl)methyl]benzimidazol-2-amine
CID 63295616

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile (CID 100775131) is 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile is Cn1ccnc1Cn1c(C#N)cc(N)c1Sc1ccccc1.
What is the InChIKey of 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile?
The InChIKey is WHKQDJOMTWOBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5S/c1-20-8-7-19-15(20)11-21-12(10-17)9-14(18)16(21)22-13-5-3-2-4-6-13/h2-9H,11,18H2,1H3.
What are the key properties of 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile?
4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile has a molecular weight of 309.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile is sourced from PubChem (CID 100775131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).