N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide

C20H31IN4O3S — CID 111142566

IUPACN-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C20H30N4O3S.HI/c1-2-21-20(24-18-10-11-28(26,27)14-18)22-13-15-6-5-9-17(12-15)23-19(25)16-7-3-4-8-16;/h5-6,9,12,16,18H,2-4,7-8,10-11,13-14H2,1H3,(H,23,25)(H2,21,22,24);1H
InChIKeyDKRMXFXDHCDFMA-UHFFFAOYSA-N
MW534.46 g/mol
LogP2.68
Rot. Bonds6

About N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide

N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide (PubChem CID 111142566) has the molecular formula C20H31IN4O3S and a molecular weight of 534.46 g/mol. Its IUPAC name is N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
PubChem CID111142566
Molecular FormulaC20H31IN4O3S
Molecular Weight534.46 g/mol
Exact Mass534.12
IUPAC NameN-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C20H30N4O3S.HI/c1-2-21-20(24-18-10-11-28(26,27)14-18)22-13-15-6-5-9-17(12-15)23-19(25)16-7-3-4-8-16;/h5-6,9,12,16,18H,2-4,7-8,10-11,13-14H2,1H3,(H,23,25)(H2,21,22,24);1H
InChIKeyDKRMXFXDHCDFMA-UHFFFAOYSA-N
XLogP2.68
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 52.68
H-Bond Donors ≤ 53
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-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111140942
N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111140943
N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111142616
N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111019888
N-[3-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111961695
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140358
ethyl 4-[[N'-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328483
N-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111527982
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111140359
2-[[3-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143136
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111142958

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide (CID 111142566) is N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The InChIKey is DKRMXFXDHCDFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S.HI/c1-2-21-20(24-18-10-11-28(26,27)14-18)22-13-15-6-5-9-17(12-15)23-19(25)16-7-3-4-8-16;/h5-6,9,12,16,18H,2-4,7-8,10-11,13-14H2,1H3,(H,23,25)(H2,21,22,24);1H.
What are the key properties of N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide has a molecular weight of 534.46 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide is sourced from PubChem (CID 111142566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).