(ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium

C13H20N3OS+ — CID 5211816

IUPAC(ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium
SMILESCCCOc1ccccc1C=[NH+]NC(=S)NCC
InChIInChI=1S/C13H19N3OS/c1-3-9-17-12-8-6-5-7-11(12)10-15-16-13(18)14-4-2/h5-8,10H,3-4,9H2,1-2H3,(H2,14,16,18)/p+1
InChIKeyUGIXFFGNZXSACZ-UHFFFAOYSA-O
MW266.39 g/mol
LogP0.37
Rot. Bonds6

About (ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium

(ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium (PubChem CID 5211816) has the molecular formula C13H20N3OS+ and a molecular weight of 266.39 g/mol. Its IUPAC name is (ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium.

Molecular Properties

Compound Name(ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium
PubChem CID5211816
Molecular FormulaC13H20N3OS+
Molecular Weight266.39 g/mol
Exact Mass266.13
IUPAC Name(ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium
SMILESCCCOc1ccccc1C=[NH+]NC(=S)NCC
InChIInChI=1S/C13H19N3OS/c1-3-9-17-12-8-6-5-7-11(12)10-15-16-13(18)14-4-2/h5-8,10H,3-4,9H2,1-2H3,(H2,14,16,18)/p+1
InChIKeyUGIXFFGNZXSACZ-UHFFFAOYSA-O
XLogP0.37
TPSA47.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

(methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium
CID 4164230
1-[(E)-but-1-enyl]-2-propoxybenzene;methane
CID 159219180
1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea
CID 2725353
1-(furan-2-ylmethyl)-3-(2-propoxyphenyl)thiourea
CID 8683725
(2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
CID 3542081
ethane;1-prop-1-enyl-2-propoxybenzene
CID 91525443
[3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium
CID 4517675
1-(2-propoxyphenyl)-N-[2-[(2-propoxyphenyl)methylideneamino]ethyl]methanimine
CID 67897520
1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea
CID 5332460
1-cyclohexyl-3-[(Z)-(2-propoxyphenyl)methylideneamino]thiourea
CID 112538714
N-ethyl-2-(2-propoxyphenoxy)ethanamine
CID 6459111
(E)-3-(2-propoxyphenyl)prop-2-enamide
CID 82040605

Frequently Asked Questions

What is the IUPAC name of (ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium?
The IUPAC name of (ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium (CID 5211816) is (ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium.
What is the SMILES notation for (ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium?
The canonical SMILES for (ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium is CCCOc1ccccc1C=[NH+]NC(=S)NCC.
What is the InChIKey of (ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium?
The InChIKey is UGIXFFGNZXSACZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3OS/c1-3-9-17-12-8-6-5-7-11(12)10-15-16-13(18)14-4-2/h5-8,10H,3-4,9H2,1-2H3,(H2,14,16,18)/p+1.
What are the key properties of (ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium?
(ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium has a molecular weight of 266.39 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium is sourced from PubChem (CID 5211816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).