1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea

C23H20F4N4O3S2 — CID 4158492

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(OC(F)F)cc2)cc1NC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C23H20F4N4O3S2/c1-32-19-11-6-15(30-22(35)28-13-2-7-16(8-3-13)33-20(24)25)12-18(19)31-23(36)29-14-4-9-17(10-5-14)34-21(26)27/h2-12,20-21H,1H3,(H2,28,30,35)(H2,29,31,36)
InChIKeyWXNHWYVWGCWKSK-UHFFFAOYSA-N
MW540.56 g/mol
LogP6.52
Rot. Bonds9

About 1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea

1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea (PubChem CID 4158492) has the molecular formula C23H20F4N4O3S2 and a molecular weight of 540.56 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea
PubChem CID4158492
Molecular FormulaC23H20F4N4O3S2
Molecular Weight540.56 g/mol
Exact Mass540.09
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(OC(F)F)cc2)cc1NC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C23H20F4N4O3S2/c1-32-19-11-6-15(30-22(35)28-13-2-7-16(8-3-13)33-20(24)25)12-18(19)31-23(36)29-14-4-9-17(10-5-14)34-21(26)27/h2-12,20-21H,1H3,(H2,28,30,35)(H2,29,31,36)
InChIKeyWXNHWYVWGCWKSK-UHFFFAOYSA-N
XLogP6.52
TPSA75.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetamido-2-methoxyphenyl)-2-[4-(difluoromethoxy)phenyl]acetamide
CID 33178137
1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea
CID 19655598
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6255067
1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 972689
1-[4-(difluoromethoxy)phenyl]-3-(2-phenoxyphenyl)thiourea
CID 7941483
1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea
CID 4846322
2-[4-(difluoromethoxy)anilino]-N-(2,5-dimethoxyphenyl)acetamide
CID 36585879
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19688041
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea
CID 21178788
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935
1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea
CID 1000420

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea (CID 4158492) is 1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea is COc1ccc(NC(=S)Nc2ccc(OC(F)F)cc2)cc1NC(=S)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea?
The InChIKey is WXNHWYVWGCWKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O3S2/c1-32-19-11-6-15(30-22(35)28-13-2-7-16(8-3-13)33-20(24)25)12-18(19)31-23(36)29-14-4-9-17(10-5-14)34-21(26)27/h2-12,20-21H,1H3,(H2,28,30,35)(H2,29,31,36).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea?
1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea has a molecular weight of 540.56 g/mol, XLogP of 6.52, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea is sourced from PubChem (CID 4158492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).