N'-[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butylsulfonyl]-N,N-dimethylmethanimidamide

C19H24ClN5O3S2 — CID 58995164

IUPACN'-[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butylsulfonyl]-N,N-dimethylmethanimidamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCCS(=O)(=O)/N=C/N(C)C)C2=S)cc1Cl
InChIInChI=1S/C19H24ClN5O3S2/c1-19(2)17(26)25(14-8-9-16(21-3)15(20)12-14)18(29)24(19)10-6-7-11-30(27,28)22-13-23(4)5/h8-9,12-13H,6-7,10-11H2,1-2,4-5H3/b22-13+
InChIKeyWLIDXJFSLUJCRA-LPYMAVHISA-N
MW470.02 g/mol
LogP3.30
Rot. Bonds8

About N'-[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butylsulfonyl]-N,N-dimethylmethanimidamide

N'-[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butylsulfonyl]-N,N-dimethylmethanimidamide (PubChem CID 58995164) has the molecular formula C19H24ClN5O3S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is N'-[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butylsulfonyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butylsulfonyl]-N,N-dimethylmethanimidamide
PubChem CID58995164
Molecular FormulaC19H24ClN5O3S2
Molecular Weight470.02 g/mol
Exact Mass469.10
IUPAC NameN'-[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butylsulfonyl]-N,N-dimethylmethanimidamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCCS(=O)(=O)/N=C/N(C)C)C2=S)cc1Cl
InChIInChI=1S/C19H24ClN5O3S2/c1-19(2)17(26)25(14-8-9-16(21-3)15(20)12-14)18(29)24(19)10-6-7-11-30(27,28)22-13-23(4)5/h8-9,12-13H,6-7,10-11H2,1-2,4-5H3/b22-13+
InChIKeyWLIDXJFSLUJCRA-LPYMAVHISA-N
XLogP3.30
TPSA77.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butylsulfonyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butylsulfonyl]-N,N-dimethylmethanimidamide (CID 58995164) is N'-[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butylsulfonyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butylsulfonyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butylsulfonyl]-N,N-dimethylmethanimidamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCCS(=O)(=O)/N=C/N(C)C)C2=S)cc1Cl.
What is the InChIKey of N'-[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butylsulfonyl]-N,N-dimethylmethanimidamide?
The InChIKey is WLIDXJFSLUJCRA-LPYMAVHISA-N. The full InChI is InChI=1S/C19H24ClN5O3S2/c1-19(2)17(26)25(14-8-9-16(21-3)15(20)12-14)18(29)24(19)10-6-7-11-30(27,28)22-13-23(4)5/h8-9,12-13H,6-7,10-11H2,1-2,4-5H3/b22-13+.
What are the key properties of N'-[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butylsulfonyl]-N,N-dimethylmethanimidamide?
N'-[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butylsulfonyl]-N,N-dimethylmethanimidamide has a molecular weight of 470.02 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butylsulfonyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 58995164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).