3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide

C19H28N6S — CID 123953720

IUPAC3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(-c2cccs2)[nH]n1)N1CCCCC(C)CCC1
InChIInChI=1S/C19H28N6S/c1-14-6-2-3-9-25(10-4-7-14)18(21)13-17(20)22-19-12-15(23-24-19)16-8-5-11-26-16/h5,8,11-12,14,21H,2-4,6-7,9-10,13H2,1H3,(H3,20,22,23,24)/b21-18+
InChIKeyIBLNMQNUHBDOFA-DYTRJAOYSA-N
MW372.54 g/mol
LogP4.40
Rot. Bonds4

About 3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide

3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide (PubChem CID 123953720) has the molecular formula C19H28N6S and a molecular weight of 372.54 g/mol. Its IUPAC name is 3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide.

Molecular Properties

Compound Name3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide
PubChem CID123953720
Molecular FormulaC19H28N6S
Molecular Weight372.54 g/mol
Exact Mass372.21
IUPAC Name3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(-c2cccs2)[nH]n1)N1CCCCC(C)CCC1
InChIInChI=1S/C19H28N6S/c1-14-6-2-3-9-25(10-4-7-14)18(21)13-17(20)22-19-12-15(23-24-19)16-8-5-11-26-16/h5,8,11-12,14,21H,2-4,6-7,9-10,13H2,1H3,(H3,20,22,23,24)/b21-18+
InChIKeyIBLNMQNUHBDOFA-DYTRJAOYSA-N
XLogP4.40
TPSA94.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
CID 123559514
N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-iminopropanimidamide
CID 123566647
1-[(3R)-3-methylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7457459
N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55976325
[4-(1-aminoethyl)piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 119516719
1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355098
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 5019429
N-(2-methyl-3-piperidin-1-ylpropyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55982510
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 70848747
(3S)-N-ethyl-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide
CID 51896006
5-methyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 91914597
(1R)-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide
CID 100744723

Frequently Asked Questions

What is the IUPAC name of 3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide?
The IUPAC name of 3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide (CID 123953720) is 3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide.
What is the SMILES notation for 3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide?
The canonical SMILES for 3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(-c2cccs2)[nH]n1)N1CCCCC(C)CCC1.
What is the InChIKey of 3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide?
The InChIKey is IBLNMQNUHBDOFA-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H28N6S/c1-14-6-2-3-9-25(10-4-7-14)18(21)13-17(20)22-19-12-15(23-24-19)16-8-5-11-26-16/h5,8,11-12,14,21H,2-4,6-7,9-10,13H2,1H3,(H3,20,22,23,24)/b21-18+.
What are the key properties of 3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide?
3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide has a molecular weight of 372.54 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide is sourced from PubChem (CID 123953720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).