1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea

C19H18F2N4O3S2 — CID 51559695

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea
SMILESCOc1ccc([C@]2(C)NC(=O)N(NC(=S)Nc3ccc(SC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C19H18F2N4O3S2/c1-19(11-3-7-13(28-2)8-4-11)15(26)25(18(27)23-19)24-17(29)22-12-5-9-14(10-6-12)30-16(20)21/h3-10,16H,1-2H3,(H,23,27)(H2,22,24,29)/t19-/m0/s1
InChIKeyWQRBOGXBPOLVIT-IBGZPJMESA-N
MW452.51 g/mol
LogP3.68
Rot. Bonds6

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea (PubChem CID 51559695) has the molecular formula C19H18F2N4O3S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea
PubChem CID51559695
Molecular FormulaC19H18F2N4O3S2
Molecular Weight452.51 g/mol
Exact Mass452.08
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea
SMILESCOc1ccc([C@]2(C)NC(=O)N(NC(=S)Nc3ccc(SC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C19H18F2N4O3S2/c1-19(11-3-7-13(28-2)8-4-11)15(26)25(18(27)23-19)24-17(29)22-12-5-9-14(10-6-12)30-16(20)21/h3-10,16H,1-2H3,(H,23,27)(H2,22,24,29)/t19-/m0/s1
InChIKeyWQRBOGXBPOLVIT-IBGZPJMESA-N
XLogP3.68
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-(4-ethoxyphenyl)thiourea
CID 41100755
1-(4-methoxyphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea
CID 8683796
1-(3,4-dimethylphenyl)-3-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea
CID 8683821
1-(4-ethylphenyl)-3-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]thiourea
CID 8679353
1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8766829
1-(3-chloro-4-fluorophenyl)-3-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]thiourea
CID 8766602
N-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-4-(methylsulfanylmethyl)benzamide
CID 9166737
1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8766809
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
CID 41093039
N-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyrimidin-2-ylsulfanylacetamide
CID 42927432
1-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-prop-2-enylthiourea
CID 8788892
2-(2,4-dimethylphenyl)sulfanyl-N-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 43004534

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea (CID 51559695) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea is COc1ccc([C@]2(C)NC(=O)N(NC(=S)Nc3ccc(SC(F)F)cc3)C2=O)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea?
The InChIKey is WQRBOGXBPOLVIT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18F2N4O3S2/c1-19(11-3-7-13(28-2)8-4-11)15(26)25(18(27)23-19)24-17(29)22-12-5-9-14(10-6-12)30-16(20)21/h3-10,16H,1-2H3,(H,23,27)(H2,22,24,29)/t19-/m0/s1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea has a molecular weight of 452.51 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea is sourced from PubChem (CID 51559695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).