(4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium

C14H13FN3S+ — CID 3652016

IUPAC(4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium
SMILESFc1ccc(C=[NH+]NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H12FN3S/c15-12-8-6-11(7-9-12)10-16-18-14(19)17-13-4-2-1-3-5-13/h1-10H,(H2,17,18,19)/p+1
InChIKeyXGDGKLGXGAALNB-UHFFFAOYSA-O
MW274.34 g/mol
LogP1.23
Rot. Bonds3

About (4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium

(4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium (PubChem CID 3652016) has the molecular formula C14H13FN3S+ and a molecular weight of 274.34 g/mol. Its IUPAC name is (4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium
PubChem CID3652016
Molecular FormulaC14H13FN3S+
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name(4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium
SMILESFc1ccc(C=[NH+]NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H12FN3S/c15-12-8-6-11(7-9-12)10-16-18-14(19)17-13-4-2-1-3-5-13/h1-10H,(H2,17,18,19)/p+1
InChIKeyXGDGKLGXGAALNB-UHFFFAOYSA-O
XLogP1.23
TPSA38.03 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

(2-hydroxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3652022
(3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3680298
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6308023
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 135715669
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3663053
[2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3568111
1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8654152
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 4278394
(2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium
CID 5055045
1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea
CID 56971231

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium?
The IUPAC name of (4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium (CID 3652016) is (4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium.
What is the SMILES notation for (4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium?
The canonical SMILES for (4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium is Fc1ccc(C=[NH+]NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of (4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium?
The InChIKey is XGDGKLGXGAALNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12FN3S/c15-12-8-6-11(7-9-12)10-16-18-14(19)17-13-4-2-1-3-5-13/h1-10H,(H2,17,18,19)/p+1.
What are the key properties of (4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium?
(4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium has a molecular weight of 274.34 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium is sourced from PubChem (CID 3652016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).