1-(1,3-benzothiazol-2-yl)-1,2-bis(4-methylphenyl)guanidine

C22H20N4S — CID 22501757

IUPAC1-(1,3-benzothiazol-2-yl)-1,2-bis(4-methylphenyl)guanidine
SMILESCc1ccc(/N=C(\N)N(c2ccc(C)cc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H20N4S/c1-15-7-11-17(12-8-15)24-21(23)26(18-13-9-16(2)10-14-18)22-25-19-5-3-4-6-20(19)27-22/h3-14H,1-2H3,(H2,23,24)
InChIKeyFWDPFIJHWIHUEN-UHFFFAOYSA-N
MW372.50 g/mol
LogP5.70
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-1,2-bis(4-methylphenyl)guanidine

1-(1,3-benzothiazol-2-yl)-1,2-bis(4-methylphenyl)guanidine (PubChem CID 22501757) has the molecular formula C22H20N4S and a molecular weight of 372.50 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1,2-bis(4-methylphenyl)guanidine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-1,2-bis(4-methylphenyl)guanidine
PubChem CID22501757
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
IUPAC Name1-(1,3-benzothiazol-2-yl)-1,2-bis(4-methylphenyl)guanidine
SMILESCc1ccc(/N=C(\N)N(c2ccc(C)cc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H20N4S/c1-15-7-11-17(12-8-15)24-21(23)26(18-13-9-16(2)10-14-18)22-25-19-5-3-4-6-20(19)27-22/h3-14H,1-2H3,(H2,23,24)
InChIKeyFWDPFIJHWIHUEN-UHFFFAOYSA-N
XLogP5.70
TPSA54.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.70
H-Bond Donors ≤ 51
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 1-(1,3-benzothiazol-2-yl)-1,2-bis(4-methylphenyl)guanidine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-1,2-bis(4-methylphenyl)guanidine (CID 22501757) is 1-(1,3-benzothiazol-2-yl)-1,2-bis(4-methylphenyl)guanidine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-1,2-bis(4-methylphenyl)guanidine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-1,2-bis(4-methylphenyl)guanidine is Cc1ccc(/N=C(\N)N(c2ccc(C)cc2)c2nc3ccccc3s2)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-1,2-bis(4-methylphenyl)guanidine?
The InChIKey is FWDPFIJHWIHUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S/c1-15-7-11-17(12-8-15)24-21(23)26(18-13-9-16(2)10-14-18)22-25-19-5-3-4-6-20(19)27-22/h3-14H,1-2H3,(H2,23,24).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1,2-bis(4-methylphenyl)guanidine?
1-(1,3-benzothiazol-2-yl)-1,2-bis(4-methylphenyl)guanidine has a molecular weight of 372.50 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-1,2-bis(4-methylphenyl)guanidine is sourced from PubChem (CID 22501757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).