1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine

C10H15N5S — CID 23330860

IUPAC1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine
SMILESC/N=C(\NC#N)NCCCCc1cscn1
InChIInChI=1S/C10H15N5S/c1-12-10(14-7-11)13-5-3-2-4-9-6-16-8-15-9/h6,8H,2-5H2,1H3,(H2,12,13,14)
InChIKeyUQDTYGOTTXUACL-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.11
Rot. Bonds5

About 1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine

1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine (PubChem CID 23330860) has the molecular formula C10H15N5S and a molecular weight of 237.33 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine
PubChem CID23330860
Molecular FormulaC10H15N5S
Molecular Weight237.33 g/mol
Exact Mass237.10
IUPAC Name1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine
SMILESC/N=C(\NC#N)NCCCCc1cscn1
InChIInChI=1S/C10H15N5S/c1-12-10(14-7-11)13-5-3-2-4-9-6-16-8-15-9/h6,8H,2-5H2,1H3,(H2,12,13,14)
InChIKeyUQDTYGOTTXUACL-UHFFFAOYSA-N
XLogP1.11
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-cyano-2-methyl-3-[3-(pyridin-2-ylamino)propyl]guanidine
CID 90667253
1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine
CID 57273711
1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine
CID 57032802
(Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
CID 88701578
4-heptyl-1,3-thiazole;octane
CID 91422595
1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine
CID 54453852
N-(cyanomethyl)-N'-(1,3-thiazol-4-ylmethyl)oxamide
CID 63824471
2-cyano-2-ethyl-N-[2-(1,3-thiazol-4-yl)ethyl]butanamide
CID 63825896
1-cyano-2-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54242987
1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine
CID 110182561
4-(6-methoxyhexyl)-1,3-thiazole
CID 67276018
1,3-dicyano-2-methylguanidine
CID 20806331

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine (CID 23330860) is 1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine is C/N=C(\NC#N)NCCCCc1cscn1.
What is the InChIKey of 1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine?
The InChIKey is UQDTYGOTTXUACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5S/c1-12-10(14-7-11)13-5-3-2-4-9-6-16-8-15-9/h6,8H,2-5H2,1H3,(H2,12,13,14).
What are the key properties of 1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine?
1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine has a molecular weight of 237.33 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine is sourced from PubChem (CID 23330860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).