N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide

C20H30IN5O3S — CID 110996020

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C20H29N5O3S.HI/c1-2-21-20(22-10-7-15-13-24-18-6-4-3-5-17(15)18)23-11-8-19(26)25-16-9-12-29(27,28)14-16;/h3-6,13,16,24H,2,7-12,14H2,1H3,(H,25,26)(H2,21,22,23);1H
InChIKeyYIICCKYMHWFOIV-UHFFFAOYSA-N
MW547.46 g/mol
LogP1.58
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide

N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide (PubChem CID 110996020) has the molecular formula C20H30IN5O3S and a molecular weight of 547.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide
PubChem CID110996020
Molecular FormulaC20H30IN5O3S
Molecular Weight547.46 g/mol
Exact Mass547.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C20H29N5O3S.HI/c1-2-21-20(22-10-7-15-13-24-18-6-4-3-5-17(15)18)23-11-8-19(26)25-16-9-12-29(27,28)14-16;/h3-6,13,16,24H,2,7-12,14H2,1H3,(H,25,26)(H2,21,22,23);1H
InChIKeyYIICCKYMHWFOIV-UHFFFAOYSA-N
XLogP1.58
TPSA115.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.46
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 110996018
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide
CID 111361841
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 129367988
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110996204
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111780922
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111787958
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111142884
3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110996264
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide
CID 111172542
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111759670
methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 110997170

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide (CID 110996020) is N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NCCc1c[nH]c2ccccc12.I.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide?
The InChIKey is YIICCKYMHWFOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S.HI/c1-2-21-20(22-10-7-15-13-24-18-6-4-3-5-17(15)18)23-11-8-19(26)25-16-9-12-29(27,28)14-16;/h3-6,13,16,24H,2,7-12,14H2,1H3,(H,25,26)(H2,21,22,23);1H.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide?
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide has a molecular weight of 547.46 g/mol, XLogP of 1.58, 8 rotatable bonds, 4 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-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 110996020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).