4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide

C14H21N3O3S2 — CID 10807334

IUPAC4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(SC(C)(C)C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C14H21N3O3S2/c1-8-6-10(21-14(2,3)4)11(22(5,19)20)7-9(8)12(18)17-13(15)16/h6-7H,1-5H3,(H4,15,16,17,18)
InChIKeyHQLQOJRAAKOWQN-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.70
Rot. Bonds3

About 4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide

4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 10807334) has the molecular formula C14H21N3O3S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
PubChem CID10807334
Molecular FormulaC14H21N3O3S2
Molecular Weight343.47 g/mol
Exact Mass343.10
IUPAC Name4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(SC(C)(C)C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C14H21N3O3S2/c1-8-6-10(21-14(2,3)4)11(22(5,19)20)7-9(8)12(18)17-13(15)16/h6-7H,1-5H3,(H4,15,16,17,18)
InChIKeyHQLQOJRAAKOWQN-UHFFFAOYSA-N
XLogP1.70
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.70
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'}

Analyze 4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (CID 10807334) is 4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is Cc1cc(SC(C)(C)C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is HQLQOJRAAKOWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S2/c1-8-6-10(21-14(2,3)4)11(22(5,19)20)7-9(8)12(18)17-13(15)16/h6-7H,1-5H3,(H4,15,16,17,18).
What are the key properties of 4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 343.47 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10807334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).