N-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide

C17H24N4O2S — CID 44757812

IUPACN-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
SMILESCN(CCCNC(=O)CCN1C(=O)CCNC1=S)c1ccccc1
InChIInChI=1S/C17H24N4O2S/c1-20(14-6-3-2-4-7-14)12-5-10-18-15(22)9-13-21-16(23)8-11-19-17(21)24/h2-4,6-7H,5,8-13H2,1H3,(H,18,22)(H,19,24)
InChIKeyJSYUSJNHBMURAN-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.13
Rot. Bonds8

About N-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide

N-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide (PubChem CID 44757812) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
PubChem CID44757812
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC NameN-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
SMILESCN(CCCNC(=O)CCN1C(=O)CCNC1=S)c1ccccc1
InChIInChI=1S/C17H24N4O2S/c1-20(14-6-3-2-4-7-14)12-5-10-18-15(22)9-13-21-16(23)8-11-19-17(21)24/h2-4,6-7H,5,8-13H2,1H3,(H,18,22)(H,19,24)
InChIKeyJSYUSJNHBMURAN-UHFFFAOYSA-N
XLogP1.13
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide
CID 26178020
N-[3-(N-methylanilino)propyl]pentanamide
CID 78799629
N-[3-(N-methylanilino)propyl]-2-piperazin-1-ylacetamide
CID 29008728
4-(methylamino)-N-[3-(N-methylanilino)propyl]butanamide;dihydrochloride
CID 119831619
N-butyl-2-[3-(N-methylanilino)propylamino]acetamide
CID 60693948
3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(N-methylanilino)propyl]propanamide
CID 46373785
2-(4-acetylpiperazin-1-yl)-N-[3-(N-methylanilino)propyl]acetamide
CID 25344786
2-[methyl-[3-(N-methylanilino)propylcarbamoyl]amino]acetic acid
CID 43135762
N-[2-(dimethylamino)ethyl]-3-(N-methylanilino)propanamide
CID 109016239
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide
CID 24543408
N-[3-(N-methylanilino)propyl]-2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 47094160
2-tert-butylsulfanyl-N-[3-(N-methylanilino)propyl]acetamide
CID 78814923

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide?
The IUPAC name of N-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide (CID 44757812) is N-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide.
What is the SMILES notation for N-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide?
The canonical SMILES for N-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide is CN(CCCNC(=O)CCN1C(=O)CCNC1=S)c1ccccc1.
What is the InChIKey of N-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide?
The InChIKey is JSYUSJNHBMURAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-20(14-6-3-2-4-7-14)12-5-10-18-15(22)9-13-21-16(23)8-11-19-17(21)24/h2-4,6-7H,5,8-13H2,1H3,(H,18,22)(H,19,24).
What are the key properties of N-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide?
N-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide has a molecular weight of 348.47 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide is sourced from PubChem (CID 44757812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).