1-[4-(difluoromethoxy)-2-methylphenyl]-3-prop-2-enylthiourea

C12H14F2N2OS — CID 2171109

IUPAC1-[4-(difluoromethoxy)-2-methylphenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(OC(F)F)cc1C
InChIInChI=1S/C12H14F2N2OS/c1-3-6-15-12(18)16-10-5-4-9(7-8(10)2)17-11(13)14/h3-5,7,11H,1,6H2,2H3,(H2,15,16,18)
InChIKeyWAVXYJYIJYRCCR-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.07
Rot. Bonds5

About 1-[4-(difluoromethoxy)-2-methylphenyl]-3-prop-2-enylthiourea

1-[4-(difluoromethoxy)-2-methylphenyl]-3-prop-2-enylthiourea (PubChem CID 2171109) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-2-methylphenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-2-methylphenyl]-3-prop-2-enylthiourea
PubChem CID2171109
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC Name1-[4-(difluoromethoxy)-2-methylphenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(OC(F)F)cc1C
InChIInChI=1S/C12H14F2N2OS/c1-3-6-15-12(18)16-10-5-4-9(7-8(10)2)17-11(13)14/h3-5,7,11H,1,6H2,2H3,(H2,15,16,18)
InChIKeyWAVXYJYIJYRCCR-UHFFFAOYSA-N
XLogP3.07
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-2-methylphenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-(difluoromethoxy)-2-methylphenyl]-3-prop-2-enylthiourea (CID 2171109) is 1-[4-(difluoromethoxy)-2-methylphenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)-2-methylphenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)-2-methylphenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(OC(F)F)cc1C.
What is the InChIKey of 1-[4-(difluoromethoxy)-2-methylphenyl]-3-prop-2-enylthiourea?
The InChIKey is WAVXYJYIJYRCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c1-3-6-15-12(18)16-10-5-4-9(7-8(10)2)17-11(13)14/h3-5,7,11H,1,6H2,2H3,(H2,15,16,18).
What are the key properties of 1-[4-(difluoromethoxy)-2-methylphenyl]-3-prop-2-enylthiourea?
1-[4-(difluoromethoxy)-2-methylphenyl]-3-prop-2-enylthiourea has a molecular weight of 272.32 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-2-methylphenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 2171109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).