methanethiol;2-[3-[3-methyl-4-(2-methyl-6H-pyrrolo[2,3-c]pyrazol-3-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;dihydrate

C17H28N6O2S — CID 154689115

IUPACmethanethiol;2-[3-[3-methyl-4-(2-methyl-6H-pyrrolo[2,3-c]pyrazol-3-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;dihydrate
SMILESCS.Cc1cn(C2(CC#N)CNC2)cc1-c1c2cc[nH]c2nn1C.O.O.[H][H]
InChIInChI=1S/C16H18N6.CH4S.2H2O.H2/c1-11-7-22(16(4-5-17)9-18-10-16)8-13(11)14-12-3-6-19-15(12)20-21(14)2;1-2;;;/h3,6-8,18H,4,9-10H2,1-2H3,(H,19,20);2H,1H3;2*1H2;1H
InChIKeyFPOHVBUCKRSZME-UHFFFAOYSA-N
MW380.52 g/mol
LogP1.03
Rot. Bonds3

About methanethiol;2-[3-[3-methyl-4-(2-methyl-6H-pyrrolo[2,3-c]pyrazol-3-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;dihydrate

methanethiol;2-[3-[3-methyl-4-(2-methyl-6H-pyrrolo[2,3-c]pyrazol-3-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;dihydrate (PubChem CID 154689115) has the molecular formula C17H28N6O2S and a molecular weight of 380.52 g/mol. Its IUPAC name is methanethiol;2-[3-[3-methyl-4-(2-methyl-6H-pyrrolo[2,3-c]pyrazol-3-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;dihydrate.

Molecular Properties

Compound Namemethanethiol;2-[3-[3-methyl-4-(2-methyl-6H-pyrrolo[2,3-c]pyrazol-3-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;dihydrate
PubChem CID154689115
Molecular FormulaC17H28N6O2S
Molecular Weight380.52 g/mol
Exact Mass380.20
IUPAC Namemethanethiol;2-[3-[3-methyl-4-(2-methyl-6H-pyrrolo[2,3-c]pyrazol-3-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;dihydrate
SMILESCS.Cc1cn(C2(CC#N)CNC2)cc1-c1c2cc[nH]c2nn1C.O.O.[H][H]
InChIInChI=1S/C16H18N6.CH4S.2H2O.H2/c1-11-7-22(16(4-5-17)9-18-10-16)8-13(11)14-12-3-6-19-15(12)20-21(14)2;1-2;;;/h3,6-8,18H,4,9-10H2,1-2H3,(H,19,20);2H,1H3;2*1H2;1H
InChIKeyFPOHVBUCKRSZME-UHFFFAOYSA-N
XLogP1.03
TPSA137.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 129237372
2-[1-ethylsulfinyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 129237050
2-[1-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile
CID 51033830
2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile
CID 178181145
2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
CID 57478053
2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol
CID 144891199
2-[2,2-dideuterio-1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 73296779
1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile
CID 154689107
2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
CID 122693693
2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile
CID 178181139
2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 88534497
2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129237027

Frequently Asked Questions

What is the IUPAC name of methanethiol;2-[3-[3-methyl-4-(2-methyl-6H-pyrrolo[2,3-c]pyrazol-3-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;dihydrate?
The IUPAC name of methanethiol;2-[3-[3-methyl-4-(2-methyl-6H-pyrrolo[2,3-c]pyrazol-3-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;dihydrate (CID 154689115) is methanethiol;2-[3-[3-methyl-4-(2-methyl-6H-pyrrolo[2,3-c]pyrazol-3-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;dihydrate.
What is the SMILES notation for methanethiol;2-[3-[3-methyl-4-(2-methyl-6H-pyrrolo[2,3-c]pyrazol-3-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;dihydrate?
The canonical SMILES for methanethiol;2-[3-[3-methyl-4-(2-methyl-6H-pyrrolo[2,3-c]pyrazol-3-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;dihydrate is CS.Cc1cn(C2(CC#N)CNC2)cc1-c1c2cc[nH]c2nn1C.O.O.[H][H].
What is the InChIKey of methanethiol;2-[3-[3-methyl-4-(2-methyl-6H-pyrrolo[2,3-c]pyrazol-3-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;dihydrate?
The InChIKey is FPOHVBUCKRSZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6.CH4S.2H2O.H2/c1-11-7-22(16(4-5-17)9-18-10-16)8-13(11)14-12-3-6-19-15(12)20-21(14)2;1-2;;;/h3,6-8,18H,4,9-10H2,1-2H3,(H,19,20);2H,1H3;2*1H2;1H.
What are the key properties of methanethiol;2-[3-[3-methyl-4-(2-methyl-6H-pyrrolo[2,3-c]pyrazol-3-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;dihydrate?
methanethiol;2-[3-[3-methyl-4-(2-methyl-6H-pyrrolo[2,3-c]pyrazol-3-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;dihydrate has a molecular weight of 380.52 g/mol, XLogP of 1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;2-[3-[3-methyl-4-(2-methyl-6H-pyrrolo[2,3-c]pyrazol-3-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;dihydrate is sourced from PubChem (CID 154689115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).