2-[3-chloro-4-(2,2-dimethyl-3H-1,4-benzoxathiin-6-yl)-5-methylphenyl]-1-(diaminomethylidene)guanidine

C19H22ClN5OS — CID 134470730

IUPAC2-[3-chloro-4-(2,2-dimethyl-3H-1,4-benzoxathiin-6-yl)-5-methylphenyl]-1-(diaminomethylidene)guanidine
SMILESCc1cc(/N=C(\N)N=C(N)N)cc(Cl)c1-c1ccc2c(c1)SCC(C)(C)O2
InChIInChI=1S/C19H22ClN5OS/c1-10-6-12(24-18(23)25-17(21)22)8-13(20)16(10)11-4-5-14-15(7-11)27-9-19(2,3)26-14/h4-8H,9H2,1-3H3,(H6,21,22,23,24,25)
InChIKeyRSPVATTXNDKBIY-UHFFFAOYSA-N
MW403.94 g/mol
LogP3.80
Rot. Bonds2

About 2-[3-chloro-4-(2,2-dimethyl-3H-1,4-benzoxathiin-6-yl)-5-methylphenyl]-1-(diaminomethylidene)guanidine

2-[3-chloro-4-(2,2-dimethyl-3H-1,4-benzoxathiin-6-yl)-5-methylphenyl]-1-(diaminomethylidene)guanidine (PubChem CID 134470730) has the molecular formula C19H22ClN5OS and a molecular weight of 403.94 g/mol. Its IUPAC name is 2-[3-chloro-4-(2,2-dimethyl-3H-1,4-benzoxathiin-6-yl)-5-methylphenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[3-chloro-4-(2,2-dimethyl-3H-1,4-benzoxathiin-6-yl)-5-methylphenyl]-1-(diaminomethylidene)guanidine
PubChem CID134470730
Molecular FormulaC19H22ClN5OS
Molecular Weight403.94 g/mol
Exact Mass403.12
IUPAC Name2-[3-chloro-4-(2,2-dimethyl-3H-1,4-benzoxathiin-6-yl)-5-methylphenyl]-1-(diaminomethylidene)guanidine
SMILESCc1cc(/N=C(\N)N=C(N)N)cc(Cl)c1-c1ccc2c(c1)SCC(C)(C)O2
InChIInChI=1S/C19H22ClN5OS/c1-10-6-12(24-18(23)25-17(21)22)8-13(20)16(10)11-4-5-14-15(7-11)27-9-19(2,3)26-14/h4-8H,9H2,1-3H3,(H6,21,22,23,24,25)
InChIKeyRSPVATTXNDKBIY-UHFFFAOYSA-N
XLogP3.80
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(2,2-dimethyl-3H-1,4-benzoxathiin-6-yl)-5-methylphenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[3-chloro-4-(2,2-dimethyl-3H-1,4-benzoxathiin-6-yl)-5-methylphenyl]-1-(diaminomethylidene)guanidine (CID 134470730) is 2-[3-chloro-4-(2,2-dimethyl-3H-1,4-benzoxathiin-6-yl)-5-methylphenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[3-chloro-4-(2,2-dimethyl-3H-1,4-benzoxathiin-6-yl)-5-methylphenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[3-chloro-4-(2,2-dimethyl-3H-1,4-benzoxathiin-6-yl)-5-methylphenyl]-1-(diaminomethylidene)guanidine is Cc1cc(/N=C(\N)N=C(N)N)cc(Cl)c1-c1ccc2c(c1)SCC(C)(C)O2.
What is the InChIKey of 2-[3-chloro-4-(2,2-dimethyl-3H-1,4-benzoxathiin-6-yl)-5-methylphenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is RSPVATTXNDKBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5OS/c1-10-6-12(24-18(23)25-17(21)22)8-13(20)16(10)11-4-5-14-15(7-11)27-9-19(2,3)26-14/h4-8H,9H2,1-3H3,(H6,21,22,23,24,25).
What are the key properties of 2-[3-chloro-4-(2,2-dimethyl-3H-1,4-benzoxathiin-6-yl)-5-methylphenyl]-1-(diaminomethylidene)guanidine?
2-[3-chloro-4-(2,2-dimethyl-3H-1,4-benzoxathiin-6-yl)-5-methylphenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 403.94 g/mol, XLogP of 3.80, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(2,2-dimethyl-3H-1,4-benzoxathiin-6-yl)-5-methylphenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 134470730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).