2-methyl-1-[4-[5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine

C20H22N6S — CID 16655429

IUPAC2-methyl-1-[4-[5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine
SMILESC/N=C(\N)Nc1ccc(-c2ccc(-c3ccc(N/C(N)=N/C)cc3)s2)cc1
InChIInChI=1S/C20H22N6S/c1-23-19(21)25-15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)26-20(22)24-2/h3-12H,1-2H3,(H3,21,23,25)(H3,22,24,26)
InChIKeyWRWKSQOHVLVURZ-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.79
Rot. Bonds4

About 2-methyl-1-[4-[5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine

2-methyl-1-[4-[5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine (PubChem CID 16655429) has the molecular formula C20H22N6S and a molecular weight of 378.51 g/mol. Its IUPAC name is 2-methyl-1-[4-[5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-[5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine
PubChem CID16655429
Molecular FormulaC20H22N6S
Molecular Weight378.51 g/mol
Exact Mass378.16
IUPAC Name2-methyl-1-[4-[5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine
SMILESC/N=C(\N)Nc1ccc(-c2ccc(-c3ccc(N/C(N)=N/C)cc3)s2)cc1
InChIInChI=1S/C20H22N6S/c1-23-19(21)25-15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)26-20(22)24-2/h3-12H,1-2H3,(H3,21,23,25)(H3,22,24,26)
InChIKeyWRWKSQOHVLVURZ-UHFFFAOYSA-N
XLogP3.79
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.79
H-Bond Donors ≤ 54
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-methyl-1-[4-[5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine?
The IUPAC name of 2-methyl-1-[4-[5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine (CID 16655429) is 2-methyl-1-[4-[5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine.
What is the SMILES notation for 2-methyl-1-[4-[5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine?
The canonical SMILES for 2-methyl-1-[4-[5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine is C/N=C(\N)Nc1ccc(-c2ccc(-c3ccc(N/C(N)=N/C)cc3)s2)cc1.
What is the InChIKey of 2-methyl-1-[4-[5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine?
The InChIKey is WRWKSQOHVLVURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6S/c1-23-19(21)25-15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)26-20(22)24-2/h3-12H,1-2H3,(H3,21,23,25)(H3,22,24,26).
What are the key properties of 2-methyl-1-[4-[5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine?
2-methyl-1-[4-[5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine has a molecular weight of 378.51 g/mol, XLogP of 3.79, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine is sourced from PubChem (CID 16655429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).