2-[4-[8-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]octyl]-1,3-thiazol-2-yl]guanidine

C16H26N8S2 — CID 44531386

IUPAC2-[4-[8-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]octyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CCCCCCCCc2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C16H26N8S2/c17-13(18)23-15-21-11(9-25-15)7-5-3-1-2-4-6-8-12-10-26-16(22-12)24-14(19)20/h9-10H,1-8H2,(H4,17,18,21,23)(H4,19,20,22,24)
InChIKeyWMNGOIYJHHOFKR-UHFFFAOYSA-N
MW394.57 g/mol
LogP2.54
Rot. Bonds11

About 2-[4-[8-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]octyl]-1,3-thiazol-2-yl]guanidine

2-[4-[8-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]octyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 44531386) has the molecular formula C16H26N8S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 2-[4-[8-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]octyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[8-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]octyl]-1,3-thiazol-2-yl]guanidine
PubChem CID44531386
Molecular FormulaC16H26N8S2
Molecular Weight394.57 g/mol
Exact Mass394.17
IUPAC Name2-[4-[8-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]octyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CCCCCCCCc2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C16H26N8S2/c17-13(18)23-15-21-11(9-25-15)7-5-3-1-2-4-6-8-12-10-26-16(22-12)24-14(19)20/h9-10H,1-8H2,(H4,17,18,21,23)(H4,19,20,22,24)
InChIKeyWMNGOIYJHHOFKR-UHFFFAOYSA-N
XLogP2.54
TPSA154.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 52.54
H-Bond Donors ≤ 54
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 2-[4-[8-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]octyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[8-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]octyl]-1,3-thiazol-2-yl]guanidine (CID 44531386) is 2-[4-[8-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]octyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[8-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]octyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[8-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]octyl]-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(CCCCCCCCc2csc(N=C(N)N)n2)cs1.
What is the InChIKey of 2-[4-[8-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]octyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is WMNGOIYJHHOFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N8S2/c17-13(18)23-15-21-11(9-25-15)7-5-3-1-2-4-6-8-12-10-26-16(22-12)24-14(19)20/h9-10H,1-8H2,(H4,17,18,21,23)(H4,19,20,22,24).
What are the key properties of 2-[4-[8-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]octyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[8-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]octyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 394.57 g/mol, XLogP of 2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]octyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 44531386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).