1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea

C19H21F2N3OS — CID 5015170

IUPAC1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea
SMILESCCC(=NNC(=S)Nc1cccc(C)c1C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H21F2N3OS/c1-4-16(14-8-10-15(11-9-14)25-18(20)21)23-24-19(26)22-17-7-5-6-12(2)13(17)3/h5-11,18H,4H2,1-3H3,(H2,22,24,26)
InChIKeyXQXKRCDQAZTCNU-UHFFFAOYSA-N
MW377.46 g/mol
LogP5.01
Rot. Bonds6

About 1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea

1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 5015170) has the molecular formula C19H21F2N3OS and a molecular weight of 377.46 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea
PubChem CID5015170
Molecular FormulaC19H21F2N3OS
Molecular Weight377.46 g/mol
Exact Mass377.14
IUPAC Name1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea
SMILESCCC(=NNC(=S)Nc1cccc(C)c1C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H21F2N3OS/c1-4-16(14-8-10-15(11-9-14)25-18(20)21)23-24-19(26)22-17-7-5-6-12(2)13(17)3/h5-11,18H,4H2,1-3H3,(H2,22,24,26)
InChIKeyXQXKRCDQAZTCNU-UHFFFAOYSA-N
XLogP5.01
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.46
LogP ≤ 55.01
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-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea
CID 6104719
1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea
CID 18206200
ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate
CID 4573633
1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea
CID 7942915
4-(difluoromethoxy)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 26656595
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
1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7612887
1-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198
1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea
CID 7933567
1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
CID 8619676

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea (CID 5015170) is 1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea is CCC(=NNC(=S)Nc1cccc(C)c1C)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is XQXKRCDQAZTCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3OS/c1-4-16(14-8-10-15(11-9-14)25-18(20)21)23-24-19(26)22-17-7-5-6-12(2)13(17)3/h5-11,18H,4H2,1-3H3,(H2,22,24,26).
What are the key properties of 1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea?
1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 377.46 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 5015170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).