(1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine

C15H21IN4S — CID 5311186

IUPAC(1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine
SMILESN[C@@H](NCCc1ccc(I)cc1)SCCCc1cnc[nH]1
InChIInChI=1S/C15H21IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11,15,19H,1-2,7-9,17H2,(H,18,20)/t15-/m0/s1
InChIKeyUWFACTDPNOOPFV-HNNXBMFYSA-N
MW416.33 g/mol
LogP2.75
Rot. Bonds9

About (1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine

(1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine (PubChem CID 5311186) has the molecular formula C15H21IN4S and a molecular weight of 416.33 g/mol. Its IUPAC name is (1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine.

Molecular Properties

Compound Name(1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine
PubChem CID5311186
Molecular FormulaC15H21IN4S
Molecular Weight416.33 g/mol
Exact Mass416.05
IUPAC Name(1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine
SMILESN[C@@H](NCCc1ccc(I)cc1)SCCCc1cnc[nH]1
InChIInChI=1S/C15H21IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11,15,19H,1-2,7-9,17H2,(H,18,20)/t15-/m0/s1
InChIKeyUWFACTDPNOOPFV-HNNXBMFYSA-N
XLogP2.75
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine?
The IUPAC name of (1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine (CID 5311186) is (1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine.
What is the SMILES notation for (1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine?
The canonical SMILES for (1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine is N[C@@H](NCCc1ccc(I)cc1)SCCCc1cnc[nH]1.
What is the InChIKey of (1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine?
The InChIKey is UWFACTDPNOOPFV-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11,15,19H,1-2,7-9,17H2,(H,18,20)/t15-/m0/s1.
What are the key properties of (1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine?
(1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine has a molecular weight of 416.33 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine is sourced from PubChem (CID 5311186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).