1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine

C9H13ClN6S — CID 57273711

IUPAC1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCNCc1csc(Cl)n1
InChIInChI=1S/C9H13ClN6S/c1-12-9(15-6-11)14-3-2-13-4-7-5-17-8(10)16-7/h5,13H,2-4H2,1H3,(H2,12,14,15)
InChIKeyFCWPMMKXGOBNOD-UHFFFAOYSA-N
MW272.76 g/mol
LogP0.53
Rot. Bonds5

About 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine

1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine (PubChem CID 57273711) has the molecular formula C9H13ClN6S and a molecular weight of 272.76 g/mol. Its IUPAC name is 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine
PubChem CID57273711
Molecular FormulaC9H13ClN6S
Molecular Weight272.76 g/mol
Exact Mass272.06
IUPAC Name1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCNCc1csc(Cl)n1
InChIInChI=1S/C9H13ClN6S/c1-12-9(15-6-11)14-3-2-13-4-7-5-17-8(10)16-7/h5,13H,2-4H2,1H3,(H2,12,14,15)
InChIKeyFCWPMMKXGOBNOD-UHFFFAOYSA-N
XLogP0.53
TPSA85.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine?
The IUPAC name of 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine (CID 57273711) is 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine.
What is the SMILES notation for 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine?
The canonical SMILES for 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine is C/N=C(\NC#N)NCCNCc1csc(Cl)n1.
What is the InChIKey of 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine?
The InChIKey is FCWPMMKXGOBNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN6S/c1-12-9(15-6-11)14-3-2-13-4-7-5-17-8(10)16-7/h5,13H,2-4H2,1H3,(H2,12,14,15).
What are the key properties of 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine?
1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine has a molecular weight of 272.76 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine is sourced from PubChem (CID 57273711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).