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

C18H18N6S — CID 501319

IUPAC2-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]guanidine
SMILESNC(N)=Nc1ccc(-c2ccc(-c3ccc(N=C(N)N)cc3)s2)cc1
InChIInChI=1S/C18H18N6S/c19-17(20)23-13-5-1-11(2-6-13)15-9-10-16(25-15)12-3-7-14(8-4-12)24-18(21)22/h1-10H,(H4,19,20,23)(H4,21,22,24)
InChIKeySJHJGLPARRTXCQ-UHFFFAOYSA-N
MW350.45 g/mol
LogP2.89
Rot. Bonds4

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

2-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]guanidine (PubChem CID 501319) has the molecular formula C18H18N6S and a molecular weight of 350.45 g/mol. Its IUPAC name is 2-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]guanidine
PubChem CID501319
Molecular FormulaC18H18N6S
Molecular Weight350.45 g/mol
Exact Mass350.13
IUPAC Name2-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]guanidine
SMILESNC(N)=Nc1ccc(-c2ccc(-c3ccc(N=C(N)N)cc3)s2)cc1
InChIInChI=1S/C18H18N6S/c19-17(20)23-13-5-1-11(2-6-13)15-9-10-16(25-15)12-3-7-14(8-4-12)24-18(21)22/h1-10H,(H4,19,20,23)(H4,21,22,24)
InChIKeySJHJGLPARRTXCQ-UHFFFAOYSA-N
XLogP2.89
TPSA128.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 52.89
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-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]guanidine?
The IUPAC name of 2-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]guanidine (CID 501319) is 2-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]guanidine.
What is the SMILES notation for 2-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]guanidine?
The canonical SMILES for 2-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]guanidine is NC(N)=Nc1ccc(-c2ccc(-c3ccc(N=C(N)N)cc3)s2)cc1.
What is the InChIKey of 2-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]guanidine?
The InChIKey is SJHJGLPARRTXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6S/c19-17(20)23-13-5-1-11(2-6-13)15-9-10-16(25-15)12-3-7-14(8-4-12)24-18(21)22/h1-10H,(H4,19,20,23)(H4,21,22,24).
What are the key properties of 2-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]guanidine?
2-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]guanidine has a molecular weight of 350.45 g/mol, XLogP of 2.89, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]guanidine is sourced from PubChem (CID 501319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).