1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine

C10H16N8OS — CID 90646399

IUPAC1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCSCc1[nH]cnc1C(=O)NN
InChIInChI=1S/C10H16N8OS/c1-13-10(15-5-11)14-2-3-20-4-7-8(9(19)18-12)17-6-16-7/h6H,2-4,12H2,1H3,(H,16,17)(H,18,19)(H2,13,14,15)
InChIKeyMKWQRPRZYUGVQS-UHFFFAOYSA-N
MW296.36 g/mol
LogP-1.11
Rot. Bonds6

About 1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine

1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine (PubChem CID 90646399) has the molecular formula C10H16N8OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine
PubChem CID90646399
Molecular FormulaC10H16N8OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC Name1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCSCc1[nH]cnc1C(=O)NN
InChIInChI=1S/C10H16N8OS/c1-13-10(15-5-11)14-2-3-20-4-7-8(9(19)18-12)17-6-16-7/h6H,2-4,12H2,1H3,(H,16,17)(H,18,19)(H2,13,14,15)
InChIKeyMKWQRPRZYUGVQS-UHFFFAOYSA-N
XLogP-1.11
TPSA144.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine
CID 110182561
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine
CID 100961380
1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54309836
1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine
CID 10399781
1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 54298466
1-cyano-2-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54178994
1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54562880
1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54209434
1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine
CID 54407518
1-cyano-2-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54242987
1-cyano-2-(2-hydroxyethyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 54094238

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine (CID 90646399) is 1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine is C/N=C(\NC#N)NCCSCc1[nH]cnc1C(=O)NN.
What is the InChIKey of 1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine?
The InChIKey is MKWQRPRZYUGVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N8OS/c1-13-10(15-5-11)14-2-3-20-4-7-8(9(19)18-12)17-6-16-7/h6H,2-4,12H2,1H3,(H,16,17)(H,18,19)(H2,13,14,15).
What are the key properties of 1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine?
1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine has a molecular weight of 296.36 g/mol, XLogP of -1.11, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine is sourced from PubChem (CID 90646399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).