(3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium

C15H16N3OS+ — CID 3680298

IUPAC(3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
SMILESCOc1cccc(C=[NH+]NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C15H15N3OS/c1-19-14-9-5-6-12(10-14)11-16-18-15(20)17-13-7-3-2-4-8-13/h2-11H,1H3,(H2,17,18,20)/p+1
InChIKeyDJCCIBUIWLJLJR-UHFFFAOYSA-O
MW286.38 g/mol
LogP1.10
Rot. Bonds4

About (3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium

(3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium (PubChem CID 3680298) has the molecular formula C15H16N3OS+ and a molecular weight of 286.38 g/mol. Its IUPAC name is (3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
PubChem CID3680298
Molecular FormulaC15H16N3OS+
Molecular Weight286.38 g/mol
Exact Mass286.10
IUPAC Name(3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
SMILESCOc1cccc(C=[NH+]NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C15H15N3OS/c1-19-14-9-5-6-12(10-14)11-16-18-15(20)17-13-7-3-2-4-8-13/h2-11H,1H3,(H2,17,18,20)/p+1
InChIKeyDJCCIBUIWLJLJR-UHFFFAOYSA-O
XLogP1.10
TPSA47.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.10
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

(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 135715669
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3663072
(2-hydroxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3652022
1-[1-(3-methoxyphenyl)ethyl]-3-phenylthiourea
CID 19675715
1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 7934021
[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3663053
[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3668746
(E)-3-(3-methoxyphenyl)-2-phenyl-N-pyridin-4-ylprop-2-enamide
CID 39953949
[3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
CID 4137194
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium?
The IUPAC name of (3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium (CID 3680298) is (3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium.
What is the SMILES notation for (3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium?
The canonical SMILES for (3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium is COc1cccc(C=[NH+]NC(=S)Nc2ccccc2)c1.
What is the InChIKey of (3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium?
The InChIKey is DJCCIBUIWLJLJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3OS/c1-19-14-9-5-6-12(10-14)11-16-18-15(20)17-13-7-3-2-4-8-13/h2-11H,1H3,(H2,17,18,20)/p+1.
What are the key properties of (3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium?
(3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium has a molecular weight of 286.38 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium is sourced from PubChem (CID 3680298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).