1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea

C10H12FN3O2S2 — CID 2210355

IUPAC1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C10H12FN3O2S2/c1-2-7-12-10(17)13-14-18(15,16)9-5-3-8(11)4-6-9/h2-6,14H,1,7H2,(H2,12,13,17)
InChIKeyKPFYZHOEPMCMJS-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.67
Rot. Bonds5

About 1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea

1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea (PubChem CID 2210355) has the molecular formula C10H12FN3O2S2 and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea
PubChem CID2210355
Molecular FormulaC10H12FN3O2S2
Molecular Weight289.36 g/mol
Exact Mass289.04
IUPAC Name1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C10H12FN3O2S2/c1-2-7-12-10(17)13-14-18(15,16)9-5-3-8(11)4-6-9/h2-6,14H,1,7H2,(H2,12,13,17)
InChIKeyKPFYZHOEPMCMJS-UHFFFAOYSA-N
XLogP0.67
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 4195076
1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea
CID 4566400
[(4-fluorophenyl)sulfonylamino]urea
CID 140574528
N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide
CID 121011371
1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea
CID 4158579
4-[2-(4-fluorophenyl)ethylsulfamoyl]-N-prop-2-enylbenzamide
CID 109058444
4-[(2,4-difluorophenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 109058529
1-(2,3-dichlorophenyl)-3-[(4-fluorophenyl)sulfonylamino]thiourea
CID 2206508
1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea
CID 5223896
1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide
CID 50822332
1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
CID 8627871
1-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-prop-2-enylthiourea
CID 25048632

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea (CID 2210355) is 1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea is C=CCNC(=S)NNS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea?
The InChIKey is KPFYZHOEPMCMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2S2/c1-2-7-12-10(17)13-14-18(15,16)9-5-3-8(11)4-6-9/h2-6,14H,1,7H2,(H2,12,13,17).
What are the key properties of 1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea?
1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea has a molecular weight of 289.36 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 2210355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).