2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine

C16H18N6S — CID 44549120

IUPAC2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine
SMILESNC(N)=Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIInChI=1S/C16H18N6S/c17-15(18)21-11-1-5-13(6-2-11)23-14-7-3-12(4-8-14)22-16-19-9-10-20-16/h1-8H,9-10H2,(H4,17,18,21)(H2,19,20,22)
InChIKeyZRVARHULZFJPBR-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.11
Rot. Bonds4

About 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine

2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine (PubChem CID 44549120) has the molecular formula C16H18N6S and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine.

Molecular Properties

Compound Name2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine
PubChem CID44549120
Molecular FormulaC16H18N6S
Molecular Weight326.43 g/mol
Exact Mass326.13
IUPAC Name2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine
SMILESNC(N)=Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIInChI=1S/C16H18N6S/c17-15(18)21-11-1-5-13(6-2-11)23-14-7-3-12(4-8-14)22-16-19-9-10-20-16/h1-8H,9-10H2,(H4,17,18,21)(H2,19,20,22)
InChIKeyZRVARHULZFJPBR-UHFFFAOYSA-N
XLogP2.11
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine?
The IUPAC name of 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine (CID 44549120) is 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine.
What is the SMILES notation for 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine?
The canonical SMILES for 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine is NC(N)=Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine?
The InChIKey is ZRVARHULZFJPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S/c17-15(18)21-11-1-5-13(6-2-11)23-14-7-3-12(4-8-14)22-16-19-9-10-20-16/h1-8H,9-10H2,(H4,17,18,21)(H2,19,20,22).
What are the key properties of 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine?
2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine has a molecular weight of 326.43 g/mol, XLogP of 2.11, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine is sourced from PubChem (CID 44549120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).