3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C14H28N4O3S — CID 110965403

IUPAC3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NC(C)(C)C
InChIInChI=1S/C14H28N4O3S/c1-5-15-13(18-14(2,3)4)16-8-6-12(19)17-11-7-9-22(20,21)10-11/h11H,5-10H2,1-4H3,(H,17,19)(H2,15,16,18)
InChIKeyJXZVBFJULQYQIX-UHFFFAOYSA-N
MW332.47 g/mol
LogP0.03
Rot. Bonds5

About 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 110965403) has the molecular formula C14H28N4O3S and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID110965403
Molecular FormulaC14H28N4O3S
Molecular Weight332.47 g/mol
Exact Mass332.19
IUPAC Name3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NC(C)(C)C
InChIInChI=1S/C14H28N4O3S/c1-5-15-13(18-14(2,3)4)16-8-6-12(19)17-11-7-9-22(20,21)10-11/h11H,5-10H2,1-4H3,(H,17,19)(H2,15,16,18)
InChIKeyJXZVBFJULQYQIX-UHFFFAOYSA-N
XLogP0.03
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 50.03
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'}

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Related Compounds

ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328420
ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328419
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide
CID 111361841
N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide
CID 62831905
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide
CID 111891139
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide
CID 111971238
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
N-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide
CID 111141413
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide
CID 111172542
3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110986085
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111397358
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111143037

Frequently Asked Questions

What is the IUPAC name of 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 110965403) is 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is CCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NC(C)(C)C.
What is the InChIKey of 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is JXZVBFJULQYQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3S/c1-5-15-13(18-14(2,3)4)16-8-6-12(19)17-11-7-9-22(20,21)10-11/h11H,5-10H2,1-4H3,(H,17,19)(H2,15,16,18).
What are the key properties of 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 332.47 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 110965403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).