N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide

C20H32N4O3S — CID 111283099

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1ccc(CC)cc1
InChIInChI=1S/C20H32N4O3S/c1-4-16-6-8-17(9-7-16)14-24(3)20(21-5-2)22-12-10-19(25)23-18-11-13-28(26,27)15-18/h6-9,18H,4-5,10-15H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyDFNPHBHUXSCQDM-UHFFFAOYSA-N
MW408.57 g/mol
LogP1.34
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide (PubChem CID 111283099) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide
PubChem CID111283099
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1ccc(CC)cc1
InChIInChI=1S/C20H32N4O3S/c1-4-16-6-8-17(9-7-16)14-24(3)20(21-5-2)22-12-10-19(25)23-18-11-13-28(26,27)15-18/h6-9,18H,4-5,10-15H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyDFNPHBHUXSCQDM-UHFFFAOYSA-N
XLogP1.34
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 51.34
H-Bond Donors ≤ 52
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-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]propanamide
CID 111289311
3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110950900
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111307121
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide
CID 111271973
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111285600
N-cyclopropyl-2-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]acetamide
CID 111283361
N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111271435
3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111299639
N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 51240360
N-cyclopropyl-4-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]butanamide
CID 111271659
N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111286488
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-(4-ethylphenyl)propanamide
CID 110600975

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide (CID 111283099) is N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide is CCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1ccc(CC)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide?
The InChIKey is DFNPHBHUXSCQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-4-16-6-8-17(9-7-16)14-24(3)20(21-5-2)22-12-10-19(25)23-18-11-13-28(26,27)15-18/h6-9,18H,4-5,10-15H2,1-3H3,(H,21,22)(H,23,25).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide has a molecular weight of 408.57 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide is sourced from PubChem (CID 111283099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).