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

C18H20F2N2O2S — CID 8600100

IUPAC1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea
SMILESCOc1cc(CCNC(=S)Nc2cccc(C)c2)ccc1OC(F)F
InChIInChI=1S/C18H20F2N2O2S/c1-12-4-3-5-14(10-12)22-18(25)21-9-8-13-6-7-15(24-17(19)20)16(11-13)23-2/h3-7,10-11,17H,8-9H2,1-2H3,(H2,21,22,25)
InChIKeyWSBVBWTYHJJBGV-UHFFFAOYSA-N
MW366.43 g/mol
LogP4.13
Rot. Bonds7

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

1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea (PubChem CID 8600100) has the molecular formula C18H20F2N2O2S and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea
PubChem CID8600100
Molecular FormulaC18H20F2N2O2S
Molecular Weight366.43 g/mol
Exact Mass366.12
IUPAC Name1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea
SMILESCOc1cc(CCNC(=S)Nc2cccc(C)c2)ccc1OC(F)F
InChIInChI=1S/C18H20F2N2O2S/c1-12-4-3-5-14(10-12)22-18(25)21-9-8-13-6-7-15(24-17(19)20)16(11-13)23-2/h3-7,10-11,17H,8-9H2,1-2H3,(H2,21,22,25)
InChIKeyWSBVBWTYHJJBGV-UHFFFAOYSA-N
XLogP4.13
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea
CID 8600105
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2207233
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8659242
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 8683712
1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 32523814
1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-pyridin-3-ylurea
CID 24528610
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 3832401
2-bromo-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzamide
CID 17480805
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-methylbenzamide
CID 27883593
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methyl-1-(3-methylphenyl)pyrazole-4-carboxamide
CID 36746054
N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-3-methylbenzamide
CID 17359975

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea (CID 8600100) is 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea is COc1cc(CCNC(=S)Nc2cccc(C)c2)ccc1OC(F)F.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea?
The InChIKey is WSBVBWTYHJJBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2S/c1-12-4-3-5-14(10-12)22-18(25)21-9-8-13-6-7-15(24-17(19)20)16(11-13)23-2/h3-7,10-11,17H,8-9H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea?
1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea has a molecular weight of 366.43 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 8600100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).