N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide

C20H33IN4O3S — CID 111172542

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C20H32N4O3S.HI/c1-3-21-20(23-16(2)9-10-17-7-5-4-6-8-17)22-13-11-19(25)24-18-12-14-28(26,27)15-18;/h4-8,16,18H,3,9-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyMKCGTRMZRBOEBF-UHFFFAOYSA-N
MW536.48 g/mol
LogP1.87
Rot. Bonds9

About N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide

N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide (PubChem CID 111172542) has the molecular formula C20H33IN4O3S and a molecular weight of 536.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide
PubChem CID111172542
Molecular FormulaC20H33IN4O3S
Molecular Weight536.48 g/mol
Exact Mass536.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C20H32N4O3S.HI/c1-3-21-20(23-16(2)9-10-17-7-5-4-6-8-17)22-13-11-19(25)24-18-12-14-28(26,27)15-18;/h4-8,16,18H,3,9-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyMKCGTRMZRBOEBF-UHFFFAOYSA-N
XLogP1.87
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.48
LogP ≤ 51.87
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'}

Analyze N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110986085
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide
CID 111361841
3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110950900
2-[3-[benzyl(methyl)amino]butyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111835075
1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111172137
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 110996020
3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110965403
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
CID 111792356
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111198625
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111285600
N-tert-butyl-2-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]acetamide;hydroiodide
CID 111171748

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide (CID 111172542) is N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NC(C)CCc1ccccc1.I.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide?
The InChIKey is MKCGTRMZRBOEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S.HI/c1-3-21-20(23-16(2)9-10-17-7-5-4-6-8-17)22-13-11-19(25)24-18-12-14-28(26,27)15-18;/h4-8,16,18H,3,9-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide?
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide has a molecular weight of 536.48 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 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-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111172542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).