2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine

C16H21Cl2N5S — CID 14244921

IUPAC2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine
SMILESN/C(=N\CCCSc1ccc(Cl)c(Cl)c1)NCCCc1cnc[nH]1
InChIInChI=1S/C16H21Cl2N5S/c17-14-5-4-13(9-15(14)18)24-8-2-7-22-16(19)21-6-1-3-12-10-20-11-23-12/h4-5,9-11H,1-3,6-8H2,(H,20,23)(H3,19,21,22)
InChIKeyXGICGNLMSRQWDI-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.74
Rot. Bonds9

About 2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine

2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine (PubChem CID 14244921) has the molecular formula C16H21Cl2N5S and a molecular weight of 386.35 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine
PubChem CID14244921
Molecular FormulaC16H21Cl2N5S
Molecular Weight386.35 g/mol
Exact Mass385.09
IUPAC Name2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine
SMILESN/C(=N\CCCSc1ccc(Cl)c(Cl)c1)NCCCc1cnc[nH]1
InChIInChI=1S/C16H21Cl2N5S/c17-14-5-4-13(9-15(14)18)24-8-2-7-22-16(19)21-6-1-3-12-10-20-11-23-12/h4-5,9-11H,1-3,6-8H2,(H,20,23)(H3,19,21,22)
InChIKeyXGICGNLMSRQWDI-UHFFFAOYSA-N
XLogP3.74
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine (CID 14244921) is 2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine is N/C(=N\CCCSc1ccc(Cl)c(Cl)c1)NCCCc1cnc[nH]1.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine?
The InChIKey is XGICGNLMSRQWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N5S/c17-14-5-4-13(9-15(14)18)24-8-2-7-22-16(19)21-6-1-3-12-10-20-11-23-12/h4-5,9-11H,1-3,6-8H2,(H,20,23)(H3,19,21,22).
What are the key properties of 2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine?
2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine has a molecular weight of 386.35 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine is sourced from PubChem (CID 14244921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).