methane;molecular hydrogen;4-propan-2-yloxy-2-(3-thiomorpholin-4-yl-1H-pyrazole-5-carboximidoyl)aniline;hydrate

C18H31N5O2S — CID 144697179

IUPACmethane;molecular hydrogen;4-propan-2-yloxy-2-(3-thiomorpholin-4-yl-1H-pyrazole-5-carboximidoyl)aniline;hydrate
SMILESC.O.[H]/N=C(\c1cc(N2CCSCC2)n[nH]1)c1cc(OC(C)C)ccc1N.[H][H]
InChIInChI=1S/C17H23N5OS.CH4.H2O.H2/c1-11(2)23-12-3-4-14(18)13(9-12)17(19)15-10-16(21-20-15)22-5-7-24-8-6-22;;;/h3-4,9-11,19H,5-8,18H2,1-2H3,(H,20,21);1H4;1H2;1H/b19-17-;;;
InChIKeyNMYQUDOCAXQPLV-SHFIFAJNSA-N
MW381.55 g/mol
LogP2.81
Rot. Bonds5

About methane;molecular hydrogen;4-propan-2-yloxy-2-(3-thiomorpholin-4-yl-1H-pyrazole-5-carboximidoyl)aniline;hydrate

methane;molecular hydrogen;4-propan-2-yloxy-2-(3-thiomorpholin-4-yl-1H-pyrazole-5-carboximidoyl)aniline;hydrate (PubChem CID 144697179) has the molecular formula C18H31N5O2S and a molecular weight of 381.55 g/mol. Its IUPAC name is methane;molecular hydrogen;4-propan-2-yloxy-2-(3-thiomorpholin-4-yl-1H-pyrazole-5-carboximidoyl)aniline;hydrate.

Molecular Properties

Compound Namemethane;molecular hydrogen;4-propan-2-yloxy-2-(3-thiomorpholin-4-yl-1H-pyrazole-5-carboximidoyl)aniline;hydrate
PubChem CID144697179
Molecular FormulaC18H31N5O2S
Molecular Weight381.55 g/mol
Exact Mass381.22
IUPAC Namemethane;molecular hydrogen;4-propan-2-yloxy-2-(3-thiomorpholin-4-yl-1H-pyrazole-5-carboximidoyl)aniline;hydrate
SMILESC.O.[H]/N=C(\c1cc(N2CCSCC2)n[nH]1)c1cc(OC(C)C)ccc1N.[H][H]
InChIInChI=1S/C17H23N5OS.CH4.H2O.H2/c1-11(2)23-12-3-4-14(18)13(9-12)17(19)15-10-16(21-20-15)22-5-7-24-8-6-22;;;/h3-4,9-11,19H,5-8,18H2,1-2H3,(H,20,21);1H4;1H2;1H/b19-17-;;;
InChIKeyNMYQUDOCAXQPLV-SHFIFAJNSA-N
XLogP2.81
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

molecular hydrogen;4-propan-2-yloxy-2-(2-thiomorpholin-4-ylpyridine-4-carboximidoyl)aniline
CID 144697556
2-[3-(4-ethylpiperazin-1-yl)-1-methylpyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen
CID 144694407
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline
CID 144695044
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline
CID 164566041
1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610
2-[2-(4-methoxypiperidin-1-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123591282
(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694465
(NZ)-N-[1-[4-[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]piperazin-1-yl]-1-iminopropan-2-ylidene]hydroxylamine
CID 144697636
2-[6-[(2R)-2-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 130372406
2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123922387
2-(6-chloropyrimidine-4-carboximidoyl)-4-propan-2-yloxyaniline
CID 166765017

Frequently Asked Questions

What is the IUPAC name of methane;molecular hydrogen;4-propan-2-yloxy-2-(3-thiomorpholin-4-yl-1H-pyrazole-5-carboximidoyl)aniline;hydrate?
The IUPAC name of methane;molecular hydrogen;4-propan-2-yloxy-2-(3-thiomorpholin-4-yl-1H-pyrazole-5-carboximidoyl)aniline;hydrate (CID 144697179) is methane;molecular hydrogen;4-propan-2-yloxy-2-(3-thiomorpholin-4-yl-1H-pyrazole-5-carboximidoyl)aniline;hydrate.
What is the SMILES notation for methane;molecular hydrogen;4-propan-2-yloxy-2-(3-thiomorpholin-4-yl-1H-pyrazole-5-carboximidoyl)aniline;hydrate?
The canonical SMILES for methane;molecular hydrogen;4-propan-2-yloxy-2-(3-thiomorpholin-4-yl-1H-pyrazole-5-carboximidoyl)aniline;hydrate is C.O.[H]/N=C(\c1cc(N2CCSCC2)n[nH]1)c1cc(OC(C)C)ccc1N.[H][H].
What is the InChIKey of methane;molecular hydrogen;4-propan-2-yloxy-2-(3-thiomorpholin-4-yl-1H-pyrazole-5-carboximidoyl)aniline;hydrate?
The InChIKey is NMYQUDOCAXQPLV-SHFIFAJNSA-N. The full InChI is InChI=1S/C17H23N5OS.CH4.H2O.H2/c1-11(2)23-12-3-4-14(18)13(9-12)17(19)15-10-16(21-20-15)22-5-7-24-8-6-22;;;/h3-4,9-11,19H,5-8,18H2,1-2H3,(H,20,21);1H4;1H2;1H/b19-17-;;;.
What are the key properties of methane;molecular hydrogen;4-propan-2-yloxy-2-(3-thiomorpholin-4-yl-1H-pyrazole-5-carboximidoyl)aniline;hydrate?
methane;molecular hydrogen;4-propan-2-yloxy-2-(3-thiomorpholin-4-yl-1H-pyrazole-5-carboximidoyl)aniline;hydrate has a molecular weight of 381.55 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;molecular hydrogen;4-propan-2-yloxy-2-(3-thiomorpholin-4-yl-1H-pyrazole-5-carboximidoyl)aniline;hydrate is sourced from PubChem (CID 144697179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).