methyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate

C8H16N2O2S — CID 6454409

IUPACmethyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate
SMILESCCCCNC(=O)O/N=C(\C)SC
InChIInChI=1S/C8H16N2O2S/c1-4-5-6-9-8(11)12-10-7(2)13-3/h4-6H2,1-3H3,(H,9,11)/b10-7+
InChIKeyDVDRRADVKQOADY-JXMROGBWSA-N
MW204.29 g/mol
LogP2.21
Rot. Bonds4

About methyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate

methyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate (PubChem CID 6454409) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is methyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate
PubChem CID6454409
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Namemethyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate
SMILESCCCCNC(=O)O/N=C(\C)SC
InChIInChI=1S/C8H16N2O2S/c1-4-5-6-9-8(11)12-10-7(2)13-3/h4-6H2,1-3H3,(H,9,11)/b10-7+
InChIKeyDVDRRADVKQOADY-JXMROGBWSA-N
XLogP2.21
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

(butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate
CID 153406535
methoxymethylsulfanyl-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxophosphanium
CID 151204970
phosphanyl N-butylcarbamate
CID 89204581
aminomethyl N-butylcarbamate
CID 139491046
2-iodopropyl N-butylcarbamate
CID 175153431
(butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
CID 53421642
phosphono N-butylcarbamate
CID 154142807
tert-butyl N-butylcarbamate;methane
CID 153346289
butylurea;silicic acid
CID 86735760
methylsulfanyl N-propylcarbamate
CID 154454730
methyl N-nonylcarbamate
CID 5102101
butyl N-butylcarbamate;molecular hydrogen
CID 142164887

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate?
The IUPAC name of methyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate (CID 6454409) is methyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate.
What is the SMILES notation for methyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate?
The canonical SMILES for methyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate is CCCCNC(=O)O/N=C(\C)SC.
What is the InChIKey of methyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate?
The InChIKey is DVDRRADVKQOADY-JXMROGBWSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-4-5-6-9-8(11)12-10-7(2)13-3/h4-6H2,1-3H3,(H,9,11)/b10-7+.
What are the key properties of methyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate?
methyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate has a molecular weight of 204.29 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate is sourced from PubChem (CID 6454409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).