1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea

C18H19F2N3OS — CID 6104719

IUPAC1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea
SMILESC/C(=N/NC(=S)Nc1c(C)cccc1C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H19F2N3OS/c1-11-5-4-6-12(2)16(11)21-18(25)23-22-13(3)14-7-9-15(10-8-14)24-17(19)20/h4-10,17H,1-3H3,(H2,21,23,25)/b22-13-
InChIKeyGZTVGAPEWMUGNA-XKZIYDEJSA-N
MW363.43 g/mol
LogP4.62
Rot. Bonds5

About 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea

1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea (PubChem CID 6104719) has the molecular formula C18H19F2N3OS and a molecular weight of 363.43 g/mol. Its IUPAC name is 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea
PubChem CID6104719
Molecular FormulaC18H19F2N3OS
Molecular Weight363.43 g/mol
Exact Mass363.12
IUPAC Name1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea
SMILESC/C(=N/NC(=S)Nc1c(C)cccc1C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H19F2N3OS/c1-11-5-4-6-12(2)16(11)21-18(25)23-22-13(3)14-7-9-15(10-8-14)24-17(19)20/h4-10,17H,1-3H3,(H2,21,23,25)/b22-13-
InChIKeyGZTVGAPEWMUGNA-XKZIYDEJSA-N
XLogP4.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5015170
1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176051
methyl N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 6113890
1-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-3-(2,6-dimethylphenyl)thiourea
CID 7930426
N'-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-N-(4-methylphenyl)oxamide
CID 9156010
N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-4-methoxybenzamide
CID 9359355
1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea
CID 3661334
1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3919934
1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 3274900
N-[(2,6-dimethylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823867
1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]thiourea
CID 123720118
N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]pyridine-3-carboxamide
CID 4606175

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea?
The IUPAC name of 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea (CID 6104719) is 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea is C/C(=N/NC(=S)Nc1c(C)cccc1C)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea?
The InChIKey is GZTVGAPEWMUGNA-XKZIYDEJSA-N. The full InChI is InChI=1S/C18H19F2N3OS/c1-11-5-4-6-12(2)16(11)21-18(25)23-22-13(3)14-7-9-15(10-8-14)24-17(19)20/h4-10,17H,1-3H3,(H2,21,23,25)/b22-13-.
What are the key properties of 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea?
1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea has a molecular weight of 363.43 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea is sourced from PubChem (CID 6104719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).