(4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium

C11H13FN3S+ — CID 4195076

IUPAC(4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
SMILESC=CCNC(=S)N[NH+]=Cc1ccc(F)cc1
InChIInChI=1S/C11H12FN3S/c1-2-7-13-11(16)15-14-8-9-3-5-10(12)6-4-9/h2-6,8H,1,7H2,(H2,13,15,16)/p+1
InChIKeyGPFOBHFKYYWAMH-UHFFFAOYSA-O
MW238.31 g/mol
LogP-0.11
Rot. Bonds4

About (4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium

(4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium (PubChem CID 4195076) has the molecular formula C11H13FN3S+ and a molecular weight of 238.31 g/mol. Its IUPAC name is (4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
PubChem CID4195076
Molecular FormulaC11H13FN3S+
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name(4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
SMILESC=CCNC(=S)N[NH+]=Cc1ccc(F)cc1
InChIInChI=1S/C11H12FN3S/c1-2-7-13-11(16)15-14-8-9-3-5-10(12)6-4-9/h2-6,8H,1,7H2,(H2,13,15,16)/p+1
InChIKeyGPFOBHFKYYWAMH-UHFFFAOYSA-O
XLogP-0.11
TPSA38.03 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

(4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 3509626
(4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 4194942
(4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3652016
[4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 4121154
1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea
CID 4158579
1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea
CID 2210355
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 135615689
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-prop-2-enylurea
CID 108908110
1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
CID 8627871
1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea
CID 17373407
2-(4-fluorophenyl)-2-hydroxy-N-prop-2-enylacetamide
CID 82126666

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The IUPAC name of (4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium (CID 4195076) is (4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium.
What is the SMILES notation for (4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The canonical SMILES for (4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium is C=CCNC(=S)N[NH+]=Cc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The InChIKey is GPFOBHFKYYWAMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12FN3S/c1-2-7-13-11(16)15-14-8-9-3-5-10(12)6-4-9/h2-6,8H,1,7H2,(H2,13,15,16)/p+1.
What are the key properties of (4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
(4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium has a molecular weight of 238.31 g/mol, XLogP of -0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium is sourced from PubChem (CID 4195076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).