1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine

C14H23N9S2 — CID 10452458

IUPAC1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
SMILESNC(N)=Nc1nc(CSCCN/C(N)=N/CCCc2cnc[nH]2)cs1
InChIInChI=1S/C14H23N9S2/c15-12(16)23-14-22-11(8-25-14)7-24-5-4-20-13(17)19-3-1-2-10-6-18-9-21-10/h6,8-9H,1-5,7H2,(H,18,21)(H3,17,19,20)(H4,15,16,22,23)
InChIKeySDSBSDJISPODJX-UHFFFAOYSA-N
MW381.54 g/mol
LogP0.54
Rot. Bonds10

About 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine

1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (PubChem CID 10452458) has the molecular formula C14H23N9S2 and a molecular weight of 381.54 g/mol. Its IUPAC name is 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
PubChem CID10452458
Molecular FormulaC14H23N9S2
Molecular Weight381.54 g/mol
Exact Mass381.15
IUPAC Name1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
SMILESNC(N)=Nc1nc(CSCCN/C(N)=N/CCCc2cnc[nH]2)cs1
InChIInChI=1S/C14H23N9S2/c15-12(16)23-14-22-11(8-25-14)7-24-5-4-20-13(17)19-3-1-2-10-6-18-9-21-10/h6,8-9H,1-5,7H2,(H,18,21)(H3,17,19,20)(H4,15,16,22,23)
InChIKeySDSBSDJISPODJX-UHFFFAOYSA-N
XLogP0.54
TPSA156.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The IUPAC name of 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (CID 10452458) is 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is NC(N)=Nc1nc(CSCCN/C(N)=N/CCCc2cnc[nH]2)cs1.
What is the InChIKey of 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The InChIKey is SDSBSDJISPODJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N9S2/c15-12(16)23-14-22-11(8-25-14)7-24-5-4-20-13(17)19-3-1-2-10-6-18-9-21-10/h6,8-9H,1-5,7H2,(H,18,21)(H3,17,19,20)(H4,15,16,22,23).
What are the key properties of 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine has a molecular weight of 381.54 g/mol, XLogP of 0.54, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is sourced from PubChem (CID 10452458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).