N-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide

C10H19N3O3S2 — CID 43076178

IUPACN-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide
SMILESCCNC(=S)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H19N3O3S2/c1-2-11-10(17)12-5-3-9(14)13-8-4-6-18(15,16)7-8/h8H,2-7H2,1H3,(H,13,14)(H2,11,12,17)
InChIKeyYKBAMZZGHGXQLV-UHFFFAOYSA-N
MW293.41 g/mol
LogP-0.84
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide

N-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide (PubChem CID 43076178) has the molecular formula C10H19N3O3S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide
PubChem CID43076178
Molecular FormulaC10H19N3O3S2
Molecular Weight293.41 g/mol
Exact Mass293.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide
SMILESCCNC(=S)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H19N3O3S2/c1-2-11-10(17)12-5-3-9(14)13-8-4-6-18(15,16)7-8/h8H,2-7H2,1H3,(H,13,14)(H2,11,12,17)
InChIKeyYKBAMZZGHGXQLV-UHFFFAOYSA-N
XLogP-0.84
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide
CID 62831905
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
1-(1,1-dioxothiolan-3-yl)-3-propylthiourea
CID 74645340
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide
CID 111891139
N-(1,1-dioxothian-3-yl)-3-(ethylamino)propanamide
CID 63923533
3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110965403
N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111161956
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide
CID 111971238
1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570521
3-amino-N-(1,1-dioxothiolan-3-yl)propanamide;hydrochloride
CID 42943455
6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111397358

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide (CID 43076178) is N-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide is CCNC(=S)NCCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide?
The InChIKey is YKBAMZZGHGXQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3S2/c1-2-11-10(17)12-5-3-9(14)13-8-4-6-18(15,16)7-8/h8H,2-7H2,1H3,(H,13,14)(H2,11,12,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide?
N-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide has a molecular weight of 293.41 g/mol, XLogP of -0.84, 5 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-(ethylcarbamothioylamino)propanamide is sourced from PubChem (CID 43076178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).