1-[4-(difluoromethoxy)-2-methylphenyl]-3-(2-phenylethyl)thiourea

C17H18F2N2OS — CID 969883

IUPAC1-[4-(difluoromethoxy)-2-methylphenyl]-3-(2-phenylethyl)thiourea
SMILESCc1cc(OC(F)F)ccc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C17H18F2N2OS/c1-12-11-14(22-16(18)19)7-8-15(12)21-17(23)20-10-9-13-5-3-2-4-6-13/h2-8,11,16H,9-10H2,1H3,(H2,20,21,23)
InChIKeyUXNAUVLONWWUOP-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.13
Rot. Bonds6

About 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(2-phenylethyl)thiourea

1-[4-(difluoromethoxy)-2-methylphenyl]-3-(2-phenylethyl)thiourea (PubChem CID 969883) has the molecular formula C17H18F2N2OS and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-2-methylphenyl]-3-(2-phenylethyl)thiourea
PubChem CID969883
Molecular FormulaC17H18F2N2OS
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name1-[4-(difluoromethoxy)-2-methylphenyl]-3-(2-phenylethyl)thiourea
SMILESCc1cc(OC(F)F)ccc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C17H18F2N2OS/c1-12-11-14(22-16(18)19)7-8-15(12)21-17(23)20-10-9-13-5-3-2-4-6-13/h2-8,11,16H,9-10H2,1H3,(H2,20,21,23)
InChIKeyUXNAUVLONWWUOP-UHFFFAOYSA-N
XLogP4.13
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.13
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

Diafenthiuron
CID 3034380
N-(4-methoxybenzyl)-N'-phenylthiourea
CID 773303
1-Ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 888433
[4-[(4-Methoxy-2-methylphenyl)carbamoylamino]phenyl] sulfamate
CID 70692553
1-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
1-(2-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751683
1-Benzyl-3-(2-ethoxy-phenyl)-thiourea
CID 698382
1-Benzyl-3-(2-methoxyphenyl)thiourea
CID 797063
1-(4-Methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 971336
1-Methyl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 971826
1-(P-Anisyl)-3-benzylurea
CID 2822852
1-(2,4-Dimethoxyphenyl)-3-(4-fluorobenzyl)thiourea
CID 800365

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(2-phenylethyl)thiourea (CID 969883) is 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(2-phenylethyl)thiourea is Cc1cc(OC(F)F)ccc1NC(=S)NCCc1ccccc1.
What is the InChIKey of 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(2-phenylethyl)thiourea?
The InChIKey is UXNAUVLONWWUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2OS/c1-12-11-14(22-16(18)19)7-8-15(12)21-17(23)20-10-9-13-5-3-2-4-6-13/h2-8,11,16H,9-10H2,1H3,(H2,20,21,23).
What are the key properties of 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(2-phenylethyl)thiourea?
1-[4-(difluoromethoxy)-2-methylphenyl]-3-(2-phenylethyl)thiourea has a molecular weight of 336.41 g/mol, XLogP of 4.13, 6 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-(2-phenylethyl)thiourea is sourced from PubChem (CID 969883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).