N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide

C18H21N3O3S2 — CID 18927146

IUPACN-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide
SMILESCc1ccc(Sc2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)c(C)c1
InChIInChI=1S/C18H21N3O3S2/c1-10-5-6-14(12(3)7-10)25-15-8-11(2)13(17(22)21-18(19)20)9-16(15)26(4,23)24/h5-9H,1-4H3,(H4,19,20,21,22)
InChIKeyBXMNYEPJCDSZPW-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.58
Rot. Bonds4

About N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide

N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide (PubChem CID 18927146) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide
PubChem CID18927146
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC NameN-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide
SMILESCc1ccc(Sc2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)c(C)c1
InChIInChI=1S/C18H21N3O3S2/c1-10-5-6-14(12(3)7-10)25-15-8-11(2)13(17(22)21-18(19)20)9-16(15)26(4,23)24/h5-9H,1-4H3,(H4,19,20,21,22)
InChIKeyBXMNYEPJCDSZPW-UHFFFAOYSA-N
XLogP2.58
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 18976394
N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride
CID 172812581
4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10517570
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 159850498
4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 19096157
N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide
CID 18927162
4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 67741587
4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18936996
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propylbenzamide
CID 10613953
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18927176
2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 18976358
N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide
CID 10810981

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide (CID 18927146) is N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide is Cc1ccc(Sc2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)c(C)c1.
What is the InChIKey of N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is BXMNYEPJCDSZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-10-5-6-14(12(3)7-10)25-15-8-11(2)13(17(22)21-18(19)20)9-16(15)26(4,23)24/h5-9H,1-4H3,(H4,19,20,21,22).
What are the key properties of N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 391.52 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 18927146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).