[(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate

C11H18N2O4S — CID 43827573

IUPAC[(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
SMILESC/C(=N\OC(=O)NCC1CCS(=O)(=O)C1)C1CC1
InChIInChI=1S/C11H18N2O4S/c1-8(10-2-3-10)13-17-11(14)12-6-9-4-5-18(15,16)7-9/h9-10H,2-7H2,1H3,(H,12,14)/b13-8+
InChIKeyIJRLGGOQIZGLBA-MDWZMJQESA-N
MW274.34 g/mol
LogP0.93
Rot. Bonds4

About [(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate

[(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate (PubChem CID 43827573) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is [(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate.

Molecular Properties

Compound Name[(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
PubChem CID43827573
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name[(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
SMILESC/C(=N\OC(=O)NCC1CCS(=O)(=O)C1)C1CC1
InChIInChI=1S/C11H18N2O4S/c1-8(10-2-3-10)13-17-11(14)12-6-9-4-5-18(15,16)7-9/h9-10H,2-7H2,1H3,(H,12,14)/b13-8+
InChIKeyIJRLGGOQIZGLBA-MDWZMJQESA-N
XLogP0.93
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 43828162
dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
CID 94854222
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518
3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]cyclopentane-1-carboxamide
CID 66007941
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821582
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
N-[(1,1-dioxothian-3-yl)methyl]propanamide
CID 138722362
methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate
CID 110722962
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide
CID 54915645

Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
The IUPAC name of [(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate (CID 43827573) is [(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate.
What is the SMILES notation for [(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
The canonical SMILES for [(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate is C/C(=N\OC(=O)NCC1CCS(=O)(=O)C1)C1CC1.
What is the InChIKey of [(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
The InChIKey is IJRLGGOQIZGLBA-MDWZMJQESA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-8(10-2-3-10)13-17-11(14)12-6-9-4-5-18(15,16)7-9/h9-10H,2-7H2,1H3,(H,12,14)/b13-8+.
What are the key properties of [(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
[(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate has a molecular weight of 274.34 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate is sourced from PubChem (CID 43827573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).