1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine

C18H18N6S — CID 168604957

IUPAC1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine
SMILESCc1ccc(-c2csc(-c3cccc(/N=C(\N)N=C(N)N)c3)n2)cc1
InChIInChI=1S/C18H18N6S/c1-11-5-7-12(8-6-11)15-10-25-16(23-15)13-3-2-4-14(9-13)22-18(21)24-17(19)20/h2-10H,1H3,(H6,19,20,21,22,24)
InChIKeyBJODDCNOOQBYDX-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.01
Rot. Bonds3

About 1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine

1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine (PubChem CID 168604957) has the molecular formula C18H18N6S and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine
PubChem CID168604957
Molecular FormulaC18H18N6S
Molecular Weight350.45 g/mol
Exact Mass350.13
IUPAC Name1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine
SMILESCc1ccc(-c2csc(-c3cccc(/N=C(\N)N=C(N)N)c3)n2)cc1
InChIInChI=1S/C18H18N6S/c1-11-5-7-12(8-6-11)15-10-25-16(23-15)13-3-2-4-14(9-13)22-18(21)24-17(19)20/h2-10H,1H3,(H6,19,20,21,22,24)
InChIKeyBJODDCNOOQBYDX-UHFFFAOYSA-N
XLogP3.01
TPSA115.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.01
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 1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine (CID 168604957) is 1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine is Cc1ccc(-c2csc(-c3cccc(/N=C(\N)N=C(N)N)c3)n2)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine?
The InChIKey is BJODDCNOOQBYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6S/c1-11-5-7-12(8-6-11)15-10-25-16(23-15)13-3-2-4-14(9-13)22-18(21)24-17(19)20/h2-10H,1H3,(H6,19,20,21,22,24).
What are the key properties of 1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine?
1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine has a molecular weight of 350.45 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine is sourced from PubChem (CID 168604957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).