1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea

C18H20F2N2OS — CID 19688041

IUPAC1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1ccc(OC(F)F)c(NC(=S)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C18H20F2N2OS/c1-11(2)13-5-7-14(8-6-13)21-18(24)22-15-10-12(3)4-9-16(15)23-17(19)20/h4-11,17H,1-3H3,(H2,21,22,24)
InChIKeyYZRPYBKIRSIQLV-UHFFFAOYSA-N
MW350.43 g/mol
LogP5.53
Rot. Bonds5

About 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea

1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 19688041) has the molecular formula C18H20F2N2OS and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID19688041
Molecular FormulaC18H20F2N2OS
Molecular Weight350.43 g/mol
Exact Mass350.13
IUPAC Name1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1ccc(OC(F)F)c(NC(=S)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C18H20F2N2OS/c1-11(2)13-5-7-14(8-6-13)21-18(24)22-15-10-12(3)4-9-16(15)23-17(19)20/h4-11,17H,1-3H3,(H2,21,22,24)
InChIKeyYZRPYBKIRSIQLV-UHFFFAOYSA-N
XLogP5.53
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.43
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea
CID 17298126
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
CID 2205575
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea
CID 2955213
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea
CID 17284915
1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 2954071
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
CID 19445961
1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea
CID 4158492
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342538
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342916
1-[2-(difluoromethoxy)phenyl]-3-phenylthiourea
CID 3426180
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343665
methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19711612

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea (CID 19688041) is 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea is Cc1ccc(OC(F)F)c(NC(=S)Nc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is YZRPYBKIRSIQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2OS/c1-11(2)13-5-7-14(8-6-13)21-18(24)22-15-10-12(3)4-9-16(15)23-17(19)20/h4-11,17H,1-3H3,(H2,21,22,24).
What are the key properties of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea?
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 350.43 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 19688041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).