1-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]-2-methylguanidine

C19H20N6S — CID 142153869

IUPAC1-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]-2-methylguanidine
SMILESC/N=C(\N)Nc1ccc(-c2ccc(-c3ccc(N=C(N)N)cc3)s2)cc1
InChIInChI=1S/C19H20N6S/c1-23-19(22)25-15-8-4-13(5-9-15)17-11-10-16(26-17)12-2-6-14(7-3-12)24-18(20)21/h2-11H,1H3,(H4,20,21,24)(H3,22,23,25)
InChIKeyVCRBUTOYIBSURM-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.34
Rot. Bonds4

About 1-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]-2-methylguanidine

1-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]-2-methylguanidine (PubChem CID 142153869) has the molecular formula C19H20N6S and a molecular weight of 364.48 g/mol. Its IUPAC name is 1-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]-2-methylguanidine
PubChem CID142153869
Molecular FormulaC19H20N6S
Molecular Weight364.48 g/mol
Exact Mass364.15
IUPAC Name1-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]-2-methylguanidine
SMILESC/N=C(\N)Nc1ccc(-c2ccc(-c3ccc(N=C(N)N)cc3)s2)cc1
InChIInChI=1S/C19H20N6S/c1-23-19(22)25-15-8-4-13(5-9-15)17-11-10-16(26-17)12-2-6-14(7-3-12)24-18(20)21/h2-11H,1H3,(H4,20,21,24)(H3,22,23,25)
InChIKeyVCRBUTOYIBSURM-UHFFFAOYSA-N
XLogP3.34
TPSA114.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.34
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 1-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]-2-methylguanidine?
The IUPAC name of 1-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]-2-methylguanidine (CID 142153869) is 1-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]-2-methylguanidine.
What is the SMILES notation for 1-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]-2-methylguanidine?
The canonical SMILES for 1-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]-2-methylguanidine is C/N=C(\N)Nc1ccc(-c2ccc(-c3ccc(N=C(N)N)cc3)s2)cc1.
What is the InChIKey of 1-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]-2-methylguanidine?
The InChIKey is VCRBUTOYIBSURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6S/c1-23-19(22)25-15-8-4-13(5-9-15)17-11-10-16(26-17)12-2-6-14(7-3-12)24-18(20)21/h2-11H,1H3,(H4,20,21,24)(H3,22,23,25).
What are the key properties of 1-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]-2-methylguanidine?
1-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]-2-methylguanidine has a molecular weight of 364.48 g/mol, XLogP of 3.34, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]-2-methylguanidine is sourced from PubChem (CID 142153869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).