N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride

C9H15Cl2N5S — CID 23312556

IUPACN-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride
SMILESCc1[nH]cnc1CSCC/N=C/NC#N.Cl.Cl
InChIInChI=1S/C9H13N5S.2ClH/c1-8-9(14-7-13-8)4-15-3-2-11-6-12-5-10;;/h6-7H,2-4H2,1H3,(H,11,12)(H,13,14);2*1H
InChIKeyVPRNFTHJYYQVON-UHFFFAOYSA-N
MW296.23 g/mol
LogP1.89
Rot. Bonds6

About N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride

N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride (PubChem CID 23312556) has the molecular formula C9H15Cl2N5S and a molecular weight of 296.23 g/mol. Its IUPAC name is N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride.

Molecular Properties

Compound NameN-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride
PubChem CID23312556
Molecular FormulaC9H15Cl2N5S
Molecular Weight296.23 g/mol
Exact Mass295.04
IUPAC NameN-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride
SMILESCc1[nH]cnc1CSCC/N=C/NC#N.Cl.Cl
InChIInChI=1S/C9H13N5S.2ClH/c1-8-9(14-7-13-8)4-15-3-2-11-6-12-5-10;;/h6-7H,2-4H2,1H3,(H,11,12)(H,13,14);2*1H
InChIKeyVPRNFTHJYYQVON-UHFFFAOYSA-N
XLogP1.89
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', '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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-cyano-3-[2-[[N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 110182409
2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol
CID 12797273
4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride
CID 13217361
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
1-cyano-2-(2-hydroxyethyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 54094238
(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile
CID 88784806
4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride
CID 173416125
N-[2-[[N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-oxobutanamide
CID 110182748
2-cyano-N-[2-[[N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]propanamide
CID 110182675
1-cyano-2-[2-(2-hydroxyethylamino)ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 110182484
N-cyano-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]methanimidamide
CID 10801728
3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride
CID 70534460

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride?
The IUPAC name of N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride (CID 23312556) is N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride.
What is the SMILES notation for N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride?
The canonical SMILES for N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride is Cc1[nH]cnc1CSCC/N=C/NC#N.Cl.Cl.
What is the InChIKey of N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride?
The InChIKey is VPRNFTHJYYQVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S.2ClH/c1-8-9(14-7-13-8)4-15-3-2-11-6-12-5-10;;/h6-7H,2-4H2,1H3,(H,11,12)(H,13,14);2*1H.
What are the key properties of N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride?
N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride has a molecular weight of 296.23 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride is sourced from PubChem (CID 23312556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).