(5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride

C12H14ClN3O3S — CID 141162960

IUPAC(5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride
SMILESCl.[H]/N=C1\NC(=O)/C(=C/c2ccc(S(C)(=O)=O)cc2)N1C
InChIInChI=1S/C12H13N3O3S.ClH/c1-15-10(11(16)14-12(15)13)7-8-3-5-9(6-4-8)19(2,17)18;/h3-7H,1-2H3,(H2,13,14,16);1H/b10-7-;
InChIKeyNEONJYJNFSEGGX-VEZAGKLZSA-N
MW315.78 g/mol
LogP0.85
Rot. Bonds2

About (5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride

(5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride (PubChem CID 141162960) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is (5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride.

Molecular Properties

Compound Name(5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride
PubChem CID141162960
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name(5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride
SMILESCl.[H]/N=C1\NC(=O)/C(=C/c2ccc(S(C)(=O)=O)cc2)N1C
InChIInChI=1S/C12H13N3O3S.ClH/c1-15-10(11(16)14-12(15)13)7-8-3-5-9(6-4-8)19(2,17)18;/h3-7H,1-2H3,(H2,13,14,16);1H/b10-7-;
InChIKeyNEONJYJNFSEGGX-VEZAGKLZSA-N
XLogP0.85
TPSA90.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride?
The IUPAC name of (5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride (CID 141162960) is (5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride.
What is the SMILES notation for (5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride?
The canonical SMILES for (5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride is Cl.[H]/N=C1\NC(=O)/C(=C/c2ccc(S(C)(=O)=O)cc2)N1C.
What is the InChIKey of (5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride?
The InChIKey is NEONJYJNFSEGGX-VEZAGKLZSA-N. The full InChI is InChI=1S/C12H13N3O3S.ClH/c1-15-10(11(16)14-12(15)13)7-8-3-5-9(6-4-8)19(2,17)18;/h3-7H,1-2H3,(H2,13,14,16);1H/b10-7-;.
What are the key properties of (5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride?
(5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride has a molecular weight of 315.78 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride is sourced from PubChem (CID 141162960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).