1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea

C19H22F2N2O2S — CID 8600105

IUPAC1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCOc1cc(CCNC(=S)Nc2cc(C)cc(C)c2)ccc1OC(F)F
InChIInChI=1S/C19H22F2N2O2S/c1-12-8-13(2)10-15(9-12)23-19(26)22-7-6-14-4-5-16(25-18(20)21)17(11-14)24-3/h4-5,8-11,18H,6-7H2,1-3H3,(H2,22,23,26)
InChIKeyHAHAYSLKONOZTB-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.44
Rot. Bonds7

About 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea

1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea (PubChem CID 8600105) has the molecular formula C19H22F2N2O2S and a molecular weight of 380.46 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea
PubChem CID8600105
Molecular FormulaC19H22F2N2O2S
Molecular Weight380.46 g/mol
Exact Mass380.14
IUPAC Name1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCOc1cc(CCNC(=S)Nc2cc(C)cc(C)c2)ccc1OC(F)F
InChIInChI=1S/C19H22F2N2O2S/c1-12-8-13(2)10-15(9-12)23-19(26)22-7-6-14-4-5-16(25-18(20)21)17(11-14)24-3/h4-5,8-11,18H,6-7H2,1-3H3,(H2,22,23,26)
InChIKeyHAHAYSLKONOZTB-UHFFFAOYSA-N
XLogP4.44
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.44
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-methylphenyl)thiourea
CID 8600100
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 8683712
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2207233
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 32523814
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methoxy-4-methylbenzamide
CID 8528927
1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-pyridin-3-ylurea
CID 24528610
1-amino-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]cyclopropane-1-carboxamide
CID 65464069
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-methylbenzamide
CID 27883593
2-bromo-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzamide
CID 17480805
1-bromo-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]methanesulfonamide
CID 83085287

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea (CID 8600105) is 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea is COc1cc(CCNC(=S)Nc2cc(C)cc(C)c2)ccc1OC(F)F.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea?
The InChIKey is HAHAYSLKONOZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O2S/c1-12-8-13(2)10-15(9-12)23-19(26)22-7-6-14-4-5-16(25-18(20)21)17(11-14)24-3/h4-5,8-11,18H,6-7H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea?
1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea has a molecular weight of 380.46 g/mol, XLogP of 4.44, 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-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 8600105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).