(2E)-2-phenylmethoxyimino-N-propylethanethioamide

C12H16N2OS — CID 53236115

IUPAC(2E)-2-phenylmethoxyimino-N-propylethanethioamide
SMILESCCCNC(=S)/C=N/OCc1ccccc1
InChIInChI=1S/C12H16N2OS/c1-2-8-13-12(16)9-14-15-10-11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3,(H,13,16)/b14-9+
InChIKeyCDSTUIIPIKJDPI-NTEUORMPSA-N
MW236.34 g/mol
LogP2.52
Rot. Bonds6

About (2E)-2-phenylmethoxyimino-N-propylethanethioamide

(2E)-2-phenylmethoxyimino-N-propylethanethioamide (PubChem CID 53236115) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is (2E)-2-phenylmethoxyimino-N-propylethanethioamide.

Molecular Properties

Compound Name(2E)-2-phenylmethoxyimino-N-propylethanethioamide
PubChem CID53236115
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name(2E)-2-phenylmethoxyimino-N-propylethanethioamide
SMILESCCCNC(=S)/C=N/OCc1ccccc1
InChIInChI=1S/C12H16N2OS/c1-2-8-13-12(16)9-14-15-10-11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3,(H,13,16)/b14-9+
InChIKeyCDSTUIIPIKJDPI-NTEUORMPSA-N
XLogP2.52
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-propylthiourea
CID 12725927
(1E)-1-phenylmethoxyiminodecan-2-one
CID 15882423
(2E)-2-phenylmethoxyiminoacetyl chloride
CID 135240017
1-(4-phenylbutyl)-3-propylthiourea
CID 19650176
(2E)-1-cyclohexyl-2-phenylmethoxyiminoethanone
CID 15882424
2-methyl-1-(2-phenylmethoxyethyl)-3-propylguanidine
CID 111964503
(E)-N-phenylmethoxyheptan-1-imine
CID 88959136
4-phenylmethoxy-N-propylbenzamide
CID 4958389
(Z)-2,2,2-trichloro-N-phenylmethoxyethanimine
CID 11807168
(2E)-2-[(4-hydroxyphenyl)methoxyimino]acetic acid
CID 139891661
N'-[(Z)-phenylmethoxyiminomethyl]ethanimidamide
CID 155392690
(4E)-4-phenylmethoxyiminobutan-2-one
CID 58674288

Frequently Asked Questions

What is the IUPAC name of (2E)-2-phenylmethoxyimino-N-propylethanethioamide?
The IUPAC name of (2E)-2-phenylmethoxyimino-N-propylethanethioamide (CID 53236115) is (2E)-2-phenylmethoxyimino-N-propylethanethioamide.
What is the SMILES notation for (2E)-2-phenylmethoxyimino-N-propylethanethioamide?
The canonical SMILES for (2E)-2-phenylmethoxyimino-N-propylethanethioamide is CCCNC(=S)/C=N/OCc1ccccc1.
What is the InChIKey of (2E)-2-phenylmethoxyimino-N-propylethanethioamide?
The InChIKey is CDSTUIIPIKJDPI-NTEUORMPSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-2-8-13-12(16)9-14-15-10-11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3,(H,13,16)/b14-9+.
What are the key properties of (2E)-2-phenylmethoxyimino-N-propylethanethioamide?
(2E)-2-phenylmethoxyimino-N-propylethanethioamide has a molecular weight of 236.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-phenylmethoxyimino-N-propylethanethioamide is sourced from PubChem (CID 53236115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).