1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile

C13H21N3S — CID 115640075

IUPAC1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile
SMILESCSCCC(C)NCc1cc(C#N)n(C)c1C
InChIInChI=1S/C13H21N3S/c1-10(5-6-17-4)15-9-12-7-13(8-14)16(3)11(12)2/h7,10,15H,5-6,9H2,1-4H3
InChIKeyHDNQPEXXCPVRCC-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.44
Rot. Bonds6

About 1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile (PubChem CID 115640075) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile
PubChem CID115640075
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile
SMILESCSCCC(C)NCc1cc(C#N)n(C)c1C
InChIInChI=1S/C13H21N3S/c1-10(5-6-17-4)15-9-12-7-13(8-14)16(3)11(12)2/h7,10,15H,5-6,9H2,1-4H3
InChIKeyHDNQPEXXCPVRCC-UHFFFAOYSA-N
XLogP2.44
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,2,5-trimethyl-1H-pyrrol-3-yl)methanamine
CID 42282040
N-{rel-(3R,4S)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-propyl-3-pyrrolidinyl}ethanesulfonamide hydrochloride
CID 72931177
3-(1,2,5-trimethyl-1H-pyrrol-3-yl)propan-1-amine
CID 55267776
(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)methanamine
CID 82490438
1-methyl-1H,4H,5H,6H,7H-pyrrolo(3,2-c)pyridine-2-carbonitrile hydrochloride
CID 154843141
[(1-cyclopentyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]propanedinitrile
CID 1076796
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enethioamide
CID 2578231
2-cyano-3-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)prop-2-enethioamide
CID 6235490
[5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-6H-1,3,4-thiadiazin-2-yl]-ethylazanium chloride
CID 44631074
4-[[1-(4-Fluorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 17459360
1,5-Dimethyl-4-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrrole-2-carbonitrile
CID 115581346
2-[(5-butyl-4-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile
CID 15196498

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile (CID 115640075) is 1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile is CSCCC(C)NCc1cc(C#N)n(C)c1C.
What is the InChIKey of 1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile?
The InChIKey is HDNQPEXXCPVRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-10(5-6-17-4)15-9-12-7-13(8-14)16(3)11(12)2/h7,10,15H,5-6,9H2,1-4H3.
What are the key properties of 1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile has a molecular weight of 251.40 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 115640075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).