1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea

C19H22F2N4O2S — CID 8654187

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea
SMILESCc1cc(C)c(NCC(=O)NNC(=S)Nc2ccc(OC(F)F)cc2)c(C)c1
InChIInChI=1S/C19H22F2N4O2S/c1-11-8-12(2)17(13(3)9-11)22-10-16(26)24-25-19(28)23-14-4-6-15(7-5-14)27-18(20)21/h4-9,18,22H,10H2,1-3H3,(H,24,26)(H2,23,25,28)
InChIKeyHVTSAYWZFNOOQI-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.64
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea

1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea (PubChem CID 8654187) has the molecular formula C19H22F2N4O2S and a molecular weight of 408.47 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea
PubChem CID8654187
Molecular FormulaC19H22F2N4O2S
Molecular Weight408.47 g/mol
Exact Mass408.14
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea
SMILESCc1cc(C)c(NCC(=O)NNC(=S)Nc2ccc(OC(F)F)cc2)c(C)c1
InChIInChI=1S/C19H22F2N4O2S/c1-11-8-12(2)17(13(3)9-11)22-10-16(26)24-25-19(28)23-14-4-6-15(7-5-14)27-18(20)21/h4-9,18,22H,10H2,1-3H3,(H,24,26)(H2,23,25,28)
InChIKeyHVTSAYWZFNOOQI-UHFFFAOYSA-N
XLogP3.64
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
CID 8682801
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea
CID 8617470
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
N-[4-(difluoromethoxy)phenyl]-2-(3-fluoroanilino)acetamide
CID 9098936
3-(4-propan-2-yloxyanilino)-N-(2,4,6-trimethylphenyl)propanamide
CID 109036983
2-[4-(difluoromethoxy)phenyl]-N-(4-methylphenyl)acetamide
CID 33142215
1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 5157569
2-(4-chloro-2-methoxy-5-methylanilino)-N-[4-(difluoromethoxy)phenyl]acetamide
CID 9102876
1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 8626736
1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 968555
2-(2,5-dichloroanilino)-N-[4-(difluoromethoxy)phenyl]acetamide
CID 26417029
1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea
CID 8654191

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea (CID 8654187) is 1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea is Cc1cc(C)c(NCC(=O)NNC(=S)Nc2ccc(OC(F)F)cc2)c(C)c1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea?
The InChIKey is HVTSAYWZFNOOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O2S/c1-11-8-12(2)17(13(3)9-11)22-10-16(26)24-25-19(28)23-14-4-6-15(7-5-14)27-18(20)21/h4-9,18,22H,10H2,1-3H3,(H,24,26)(H2,23,25,28).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea?
1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea has a molecular weight of 408.47 g/mol, XLogP of 3.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea is sourced from PubChem (CID 8654187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).