2-[4-[2-[(1-methyltetrazol-5-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine

C9H15N9S2 — CID 23323815

IUPAC2-[4-[2-[(1-methyltetrazol-5-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
SMILESCn1nnnc1NCCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C9H15N9S2/c1-18-8(15-16-17-18)12-2-3-19-4-6-5-20-9(13-6)14-7(10)11/h5H,2-4H2,1H3,(H,12,15,17)(H4,10,11,13,14)
InChIKeyNFXZPCYVYIBUOA-UHFFFAOYSA-N
MW313.42 g/mol
LogP-0.08
Rot. Bonds7

About 2-[4-[2-[(1-methyltetrazol-5-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine

2-[4-[2-[(1-methyltetrazol-5-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 23323815) has the molecular formula C9H15N9S2 and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[4-[2-[(1-methyltetrazol-5-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[2-[(1-methyltetrazol-5-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
PubChem CID23323815
Molecular FormulaC9H15N9S2
Molecular Weight313.42 g/mol
Exact Mass313.09
IUPAC Name2-[4-[2-[(1-methyltetrazol-5-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
SMILESCn1nnnc1NCCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C9H15N9S2/c1-18-8(15-16-17-18)12-2-3-19-4-6-5-20-9(13-6)14-7(10)11/h5H,2-4H2,1H3,(H,12,15,17)(H4,10,11,13,14)
InChIKeyNFXZPCYVYIBUOA-UHFFFAOYSA-N
XLogP-0.08
TPSA132.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[2-[(1-methyltetrazol-5-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[2-[(1-methyltetrazol-5-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine (CID 23323815) is 2-[4-[2-[(1-methyltetrazol-5-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[2-[(1-methyltetrazol-5-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[2-[(1-methyltetrazol-5-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine is Cn1nnnc1NCCSCc1csc(N=C(N)N)n1.
What is the InChIKey of 2-[4-[2-[(1-methyltetrazol-5-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is NFXZPCYVYIBUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N9S2/c1-18-8(15-16-17-18)12-2-3-19-4-6-5-20-9(13-6)14-7(10)11/h5H,2-4H2,1H3,(H,12,15,17)(H4,10,11,13,14).
What are the key properties of 2-[4-[2-[(1-methyltetrazol-5-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[2-[(1-methyltetrazol-5-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 313.42 g/mol, XLogP of -0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1-methyltetrazol-5-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 23323815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).