2-[5-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine

C7H13N5S2 — CID 13102899

IUPAC2-[5-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine
SMILESNCCSCc1cnc(N=C(N)N)s1
InChIInChI=1S/C7H13N5S2/c8-1-2-13-4-5-3-11-7(14-5)12-6(9)10/h3H,1-2,4,8H2,(H4,9,10,11,12)
InChIKeyTVCSZUNRQVBSKR-UHFFFAOYSA-N
MW231.35 g/mol
LogP0.24
Rot. Bonds5

About 2-[5-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine

2-[5-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine (PubChem CID 13102899) has the molecular formula C7H13N5S2 and a molecular weight of 231.35 g/mol. Its IUPAC name is 2-[5-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[5-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine
PubChem CID13102899
Molecular FormulaC7H13N5S2
Molecular Weight231.35 g/mol
Exact Mass231.06
IUPAC Name2-[5-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine
SMILESNCCSCc1cnc(N=C(N)N)s1
InChIInChI=1S/C7H13N5S2/c8-1-2-13-4-5-3-11-7(14-5)12-6(9)10/h3H,1-2,4,8H2,(H4,9,10,11,12)
InChIKeyTVCSZUNRQVBSKR-UHFFFAOYSA-N
XLogP0.24
TPSA103.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[5-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[5-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine (CID 13102899) is 2-[5-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[5-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[5-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine is NCCSCc1cnc(N=C(N)N)s1.
What is the InChIKey of 2-[5-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine?
The InChIKey is TVCSZUNRQVBSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5S2/c8-1-2-13-4-5-3-11-7(14-5)12-6(9)10/h3H,1-2,4,8H2,(H4,9,10,11,12).
What are the key properties of 2-[5-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine?
2-[5-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine has a molecular weight of 231.35 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 13102899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).