2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine

C16H20N6S — CID 44608409

IUPAC2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine
SMILESNC(N)=NCc1ccccc1Sc1ccccc1CN=C(N)N
InChIInChI=1S/C16H20N6S/c17-15(18)21-9-11-5-1-3-7-13(11)23-14-8-4-2-6-12(14)10-22-16(19)20/h1-8H,9-10H2,(H4,17,18,21)(H4,19,20,22)
InChIKeyKEBXKALGJXAQTF-UHFFFAOYSA-N
MW328.45 g/mol
LogP1.38
Rot. Bonds6

About 2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine

2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine (PubChem CID 44608409) has the molecular formula C16H20N6S and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine
PubChem CID44608409
Molecular FormulaC16H20N6S
Molecular Weight328.45 g/mol
Exact Mass328.15
IUPAC Name2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine
SMILESNC(N)=NCc1ccccc1Sc1ccccc1CN=C(N)N
InChIInChI=1S/C16H20N6S/c17-15(18)21-9-11-5-1-3-7-13(11)23-14-8-4-2-6-12(14)10-22-16(19)20/h1-8H,9-10H2,(H4,17,18,21)(H4,19,20,22)
InChIKeyKEBXKALGJXAQTF-UHFFFAOYSA-N
XLogP1.38
TPSA128.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.38
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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Related Compounds

2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111465822
2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 110893248
2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110917976
1-ethyl-2-(2-ethylphenyl)sulfanylbenzene
CID 19792412
2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110893190
2-[(2-cyclobutyloxyphenyl)methyl]guanidine;hydroiodide
CID 111428507
2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine
CID 111465066
[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide
CID 25071816
2-[(2-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 162310547
2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
CID 110028940
2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate
CID 20980716

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine?
The IUPAC name of 2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine (CID 44608409) is 2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine.
What is the SMILES notation for 2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine?
The canonical SMILES for 2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine is NC(N)=NCc1ccccc1Sc1ccccc1CN=C(N)N.
What is the InChIKey of 2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine?
The InChIKey is KEBXKALGJXAQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S/c17-15(18)21-9-11-5-1-3-7-13(11)23-14-8-4-2-6-12(14)10-22-16(19)20/h1-8H,9-10H2,(H4,17,18,21)(H4,19,20,22).
What are the key properties of 2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine?
2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine has a molecular weight of 328.45 g/mol, XLogP of 1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine is sourced from PubChem (CID 44608409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).