1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

C20H19ClN4OS — CID 160890750

IUPAC1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CN)c(Cl)c3)C2=S)cc1C
InChIInChI=1S/C20H19ClN4OS/c1-12-9-14(7-8-17(12)23-4)24-18(26)20(2,3)25(19(24)27)15-6-5-13(11-22)16(21)10-15/h5-10H,11,22H2,1-3H3
InChIKeyATRMRGWUOWNPKP-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.57
Rot. Bonds3

About 1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 160890750) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID160890750
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC Name1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CN)c(Cl)c3)C2=S)cc1C
InChIInChI=1S/C20H19ClN4OS/c1-12-9-14(7-8-17(12)23-4)24-18(26)20(2,3)25(19(24)27)15-6-5-13(11-22)16(21)10-15/h5-10H,11,22H2,1-3H3
InChIKeyATRMRGWUOWNPKP-UHFFFAOYSA-N
XLogP4.57
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide
CID 58553163
1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 147851614
3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 123297433
3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one
CID 158224556
N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide
CID 158526452
1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 157370264
1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 157362757
N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide
CID 158996798
ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate
CID 157411486
bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate
CID 158088160
acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide
CID 159779097
N-[[2-chloro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide
CID 161268393

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 160890750) is 1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CN)c(Cl)c3)C2=S)cc1C.
What is the InChIKey of 1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ATRMRGWUOWNPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c1-12-9-14(7-8-17(12)23-4)24-18(26)20(2,3)25(19(24)27)15-6-5-13(11-22)16(21)10-15/h5-10H,11,22H2,1-3H3.
What are the key properties of 1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 398.92 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 160890750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).