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

C12H14F2N2OS — CID 2172587

IUPAC1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(C)cc1OC(F)F
InChIInChI=1S/C12H14F2N2OS/c1-3-6-15-12(18)16-9-5-4-8(2)7-10(9)17-11(13)14/h3-5,7,11H,1,6H2,2H3,(H2,15,16,18)
InChIKeyJVMRTBJXXHYMBJ-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.07
Rot. Bonds5

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

1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea (PubChem CID 2172587) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea
PubChem CID2172587
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC Name1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(C)cc1OC(F)F
InChIInChI=1S/C12H14F2N2OS/c1-3-6-15-12(18)16-9-5-4-8(2)7-10(9)17-11(13)14/h3-5,7,11H,1,6H2,2H3,(H2,15,16,18)
InChIKeyJVMRTBJXXHYMBJ-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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Related Compounds

1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea
CID 17284915
1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea
CID 8624786
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea
CID 2170795
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea
CID 2955213
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445654
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334227
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19393236
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395096
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342489
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
1-(2-ethoxy-4-methylphenyl)-3-prop-2-enylurea
CID 47261966
1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea
CID 4124759

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea (CID 2172587) is 1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(C)cc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea?
The InChIKey is JVMRTBJXXHYMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c1-3-6-15-12(18)16-9-5-4-8(2)7-10(9)17-11(13)14/h3-5,7,11H,1,6H2,2H3,(H2,15,16,18).
What are the key properties of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea?
1-[2-(difluoromethoxy)-4-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-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 2172587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).