N-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide

C19H24N4O4S — CID 111141687

IUPACN-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O4S/c1-2-20-19(23-16-9-11-28(25,26)13-16)21-12-14-5-7-15(8-6-14)22-18(24)17-4-3-10-27-17/h3-8,10,16H,2,9,11-13H2,1H3,(H,22,24)(H2,20,21,23)
InChIKeySEFHBBWYDHUPOP-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.77
Rot. Bonds6

About N-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide

N-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111141687) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111141687
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O4S/c1-2-20-19(23-16-9-11-28(25,26)13-16)21-12-14-5-7-15(8-6-14)22-18(24)17-4-3-10-27-17/h3-8,10,16H,2,9,11-13H2,1H3,(H,22,24)(H2,20,21,23)
InChIKeySEFHBBWYDHUPOP-UHFFFAOYSA-N
XLogP1.77
TPSA112.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111141686
N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110988092
N-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111189794
N-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111189793
N-[4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111869777
3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111140872
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111140359
N-[4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110937518
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140358
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111140409
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111141409

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide (CID 111141687) is N-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide is CCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is SEFHBBWYDHUPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-2-20-19(23-16-9-11-28(25,26)13-16)21-12-14-5-7-15(8-6-14)22-18(24)17-4-3-10-27-17/h3-8,10,16H,2,9,11-13H2,1H3,(H,22,24)(H2,20,21,23).
What are the key properties of N-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111141687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).