2-[4-(aminomethyl)phenyl]-1-[(8-methyl-3,4-dihydro-2H-thiochromen-4-yl)imino]guanidine

C18H21N5S — CID 174716935

IUPAC2-[4-(aminomethyl)phenyl]-1-[(8-methyl-3,4-dihydro-2H-thiochromen-4-yl)imino]guanidine
SMILESCc1cccc2c1SCCC2/N=N/C(N)=N/c1ccc(CN)cc1
InChIInChI=1S/C18H21N5S/c1-12-3-2-4-15-16(9-10-24-17(12)15)22-23-18(20)21-14-7-5-13(11-19)6-8-14/h2-8,16H,9-11,19H2,1H3,(H2,20,21)/b23-22+
InChIKeyCIDSLYFDNMZUSL-GHVJWSGMSA-N
MW339.47 g/mol
LogP4.09
Rot. Bonds3

About 2-[4-(aminomethyl)phenyl]-1-[(8-methyl-3,4-dihydro-2H-thiochromen-4-yl)imino]guanidine

2-[4-(aminomethyl)phenyl]-1-[(8-methyl-3,4-dihydro-2H-thiochromen-4-yl)imino]guanidine (PubChem CID 174716935) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-1-[(8-methyl-3,4-dihydro-2H-thiochromen-4-yl)imino]guanidine.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-1-[(8-methyl-3,4-dihydro-2H-thiochromen-4-yl)imino]guanidine
PubChem CID174716935
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC Name2-[4-(aminomethyl)phenyl]-1-[(8-methyl-3,4-dihydro-2H-thiochromen-4-yl)imino]guanidine
SMILESCc1cccc2c1SCCC2/N=N/C(N)=N/c1ccc(CN)cc1
InChIInChI=1S/C18H21N5S/c1-12-3-2-4-15-16(9-10-24-17(12)15)22-23-18(20)21-14-7-5-13(11-19)6-8-14/h2-8,16H,9-11,19H2,1H3,(H2,20,21)/b23-22+
InChIKeyCIDSLYFDNMZUSL-GHVJWSGMSA-N
XLogP4.09
TPSA89.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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-[4-(aminomethyl)phenyl]-1-[(8-methyl-3,4-dihydro-2H-thiochromen-4-yl)imino]guanidine?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-1-[(8-methyl-3,4-dihydro-2H-thiochromen-4-yl)imino]guanidine (CID 174716935) is 2-[4-(aminomethyl)phenyl]-1-[(8-methyl-3,4-dihydro-2H-thiochromen-4-yl)imino]guanidine.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-1-[(8-methyl-3,4-dihydro-2H-thiochromen-4-yl)imino]guanidine?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-1-[(8-methyl-3,4-dihydro-2H-thiochromen-4-yl)imino]guanidine is Cc1cccc2c1SCCC2/N=N/C(N)=N/c1ccc(CN)cc1.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-1-[(8-methyl-3,4-dihydro-2H-thiochromen-4-yl)imino]guanidine?
The InChIKey is CIDSLYFDNMZUSL-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H21N5S/c1-12-3-2-4-15-16(9-10-24-17(12)15)22-23-18(20)21-14-7-5-13(11-19)6-8-14/h2-8,16H,9-11,19H2,1H3,(H2,20,21)/b23-22+.
What are the key properties of 2-[4-(aminomethyl)phenyl]-1-[(8-methyl-3,4-dihydro-2H-thiochromen-4-yl)imino]guanidine?
2-[4-(aminomethyl)phenyl]-1-[(8-methyl-3,4-dihydro-2H-thiochromen-4-yl)imino]guanidine has a molecular weight of 339.47 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]-1-[(8-methyl-3,4-dihydro-2H-thiochromen-4-yl)imino]guanidine is sourced from PubChem (CID 174716935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).