1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea

C11H13FN4S2 — CID 8627871

IUPAC1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
SMILESC=CCNC(=S)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C11H13FN4S2/c1-2-7-13-10(17)15-16-11(18)14-9-6-4-3-5-8(9)12/h2-6H,1,7H2,(H2,13,15,17)(H2,14,16,18)
InChIKeyFKWCZZAKNOTYQZ-UHFFFAOYSA-N
MW284.39 g/mol
LogP1.68
Rot. Bonds3

About 1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea

1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea (PubChem CID 8627871) has the molecular formula C11H13FN4S2 and a molecular weight of 284.39 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
PubChem CID8627871
Molecular FormulaC11H13FN4S2
Molecular Weight284.39 g/mol
Exact Mass284.06
IUPAC Name1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
SMILESC=CCNC(=S)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C11H13FN4S2/c1-2-7-13-10(17)15-16-11(18)14-9-6-4-3-5-8(9)12/h2-6H,1,7H2,(H2,13,15,17)(H2,14,16,18)
InChIKeyFKWCZZAKNOTYQZ-UHFFFAOYSA-N
XLogP1.68
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

2-(prop-2-enylcarbamothioylamino)benzoic acid
CID 71353597
1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea
CID 8624786
1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
CID 35262665
1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea
CID 8618338
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907
2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932772
1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea
CID 4662222
1-(2-fluorophenyl)-3-(quinoline-2-carbonylamino)thiourea
CID 9468669
1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea
CID 138756934
1-(2-fluorophenyl)-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]thiourea
CID 9468573
1-(4-benzylphenyl)-3-prop-2-enylthiourea
CID 78357849
2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932681

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea (CID 8627871) is 1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea is C=CCNC(=S)NNC(=S)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea?
The InChIKey is FKWCZZAKNOTYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S2/c1-2-7-13-10(17)15-16-11(18)14-9-6-4-3-5-8(9)12/h2-6H,1,7H2,(H2,13,15,17)(H2,14,16,18).
What are the key properties of 1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea?
1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea has a molecular weight of 284.39 g/mol, XLogP of 1.68, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea is sourced from PubChem (CID 8627871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).