N'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide

C15H18N6OS — CID 156509946

IUPACN'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide
SMILESN/C(=N\N(N)Cc1ccncc1)c1ccc(SNCC=O)cc1
InChIInChI=1S/C15H18N6OS/c16-15(20-21(17)11-12-5-7-18-8-6-12)13-1-3-14(4-2-13)23-19-9-10-22/h1-8,10,19H,9,11,17H2,(H2,16,20)
InChIKeyJPQOHLIWFZMICO-UHFFFAOYSA-N
MW330.42 g/mol
LogP0.87
Rot. Bonds8

About N'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide

N'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide (PubChem CID 156509946) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is N'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide
PubChem CID156509946
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC NameN'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide
SMILESN/C(=N\N(N)Cc1ccncc1)c1ccc(SNCC=O)cc1
InChIInChI=1S/C15H18N6OS/c16-15(20-21(17)11-12-5-7-18-8-6-12)13-1-3-14(4-2-13)23-19-9-10-22/h1-8,10,19H,9,11,17H2,(H2,16,20)
InChIKeyJPQOHLIWFZMICO-UHFFFAOYSA-N
XLogP0.87
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[amino(pyridin-4-ylmethyl)amino]propanamide
CID 68613777
4-propan-2-yl-N-(pyridin-4-ylmethyl)benzohydrazide
CID 59611643
2-pyridin-4-ylacetaldehyde
CID 18688704
(2S)-N-methyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 94155976
4-methylsulfanyl-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 78792775
N'-[(Z)-[amino(pyridin-4-yl)methylidene]amino]pyridine-4-carboximidamide
CID 172958470
4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 61449401
3-[carbamoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 96605911
N-methylmethanamine;2-pyridin-4-ylacetaldehyde
CID 144882029
2-pyridin-3-yl-2-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]acetamide
CID 142792038
CID 174107142
CID 174107142
2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline
CID 165409604

Frequently Asked Questions

What is the IUPAC name of N'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide?
The IUPAC name of N'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide (CID 156509946) is N'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide.
What is the SMILES notation for N'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide?
The canonical SMILES for N'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide is N/C(=N\N(N)Cc1ccncc1)c1ccc(SNCC=O)cc1.
What is the InChIKey of N'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide?
The InChIKey is JPQOHLIWFZMICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c16-15(20-21(17)11-12-5-7-18-8-6-12)13-1-3-14(4-2-13)23-19-9-10-22/h1-8,10,19H,9,11,17H2,(H2,16,20).
What are the key properties of N'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide?
N'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide has a molecular weight of 330.42 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 156509946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).