N-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide

C12H23N3O3S2 — CID 43648745

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23N3O3S2/c1-14(10-5-8-20(17,18)9-10)7-4-12(16)15(2)6-3-11(13)19/h10H,3-9H2,1-2H3,(H2,13,19)
InChIKeyWZKSEEBVUJJJKR-UHFFFAOYSA-N
MW321.47 g/mol
LogP-0.37
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide

N-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide (PubChem CID 43648745) has the molecular formula C12H23N3O3S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide
PubChem CID43648745
Molecular FormulaC12H23N3O3S2
Molecular Weight321.47 g/mol
Exact Mass321.12
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23N3O3S2/c1-14(10-5-8-20(17,18)9-10)7-4-12(16)15(2)6-3-11(13)19/h10H,3-9H2,1-2H3,(H2,13,19)
InChIKeyWZKSEEBVUJJJKR-UHFFFAOYSA-N
XLogP-0.37
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 64905780
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-[methyl(oxolan-3-yl)amino]propanamide
CID 82737626
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypentanimidamide
CID 54966234
N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide
CID 113121639
1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
CID 109026751
N-(3-amino-3-sulfanylidenepropyl)-2-[cyclopropyl(2-hydroxyethyl)amino]-N-methylacetamide
CID 54995342
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide
CID 65252742
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]acetamide
CID 62545536
N-(3-amino-3-sulfanylidenepropyl)-3-[cyclopropylmethyl(ethyl)amino]-N-methylpropanamide
CID 63956602
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 113121619

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide (CID 43648745) is N-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide is CN(CCC(N)=S)C(=O)CCN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide?
The InChIKey is WZKSEEBVUJJJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S2/c1-14(10-5-8-20(17,18)9-10)7-4-12(16)15(2)6-3-11(13)19/h10H,3-9H2,1-2H3,(H2,13,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide has a molecular weight of 321.47 g/mol, XLogP of -0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide is sourced from PubChem (CID 43648745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).