4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide

C22H30N5OS+ — CID 7434670

IUPAC4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide
SMILESCCc1ccc2[nH+]c(N3CCCN(C(=S)NCCCOC)CC3)c(C#N)cc2c1
InChIInChI=1S/C22H29N5OS/c1-3-17-6-7-20-18(14-17)15-19(16-23)21(25-20)26-9-5-10-27(12-11-26)22(29)24-8-4-13-28-2/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,24,29)/p+1
InChIKeyMXJDWSLCNPNXOZ-UHFFFAOYSA-O
MW412.58 g/mol
LogP2.51
Rot. Bonds6

About 4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide

4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide (PubChem CID 7434670) has the molecular formula C22H30N5OS+ and a molecular weight of 412.58 g/mol. Its IUPAC name is 4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide
PubChem CID7434670
Molecular FormulaC22H30N5OS+
Molecular Weight412.58 g/mol
Exact Mass412.22
IUPAC Name4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide
SMILESCCc1ccc2[nH+]c(N3CCCN(C(=S)NCCCOC)CC3)c(C#N)cc2c1
InChIInChI=1S/C22H29N5OS/c1-3-17-6-7-20-18(14-17)15-19(16-23)21(25-20)26-9-5-10-27(12-11-26)22(29)24-8-4-13-28-2/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,24,29)/p+1
InChIKeyMXJDWSLCNPNXOZ-UHFFFAOYSA-O
XLogP2.51
TPSA65.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide
CID 7390320
4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 2170839
4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 4770339
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3192010
4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 7390693
4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 43076098
5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile
CID 7434784
N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide
CID 115598192
6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile
CID 7107659
4-ethyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 115587885
4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3191989
4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 115587768

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide (CID 7434670) is 4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide is CCc1ccc2[nH+]c(N3CCCN(C(=S)NCCCOC)CC3)c(C#N)cc2c1.
What is the InChIKey of 4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is MXJDWSLCNPNXOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N5OS/c1-3-17-6-7-20-18(14-17)15-19(16-23)21(25-20)26-9-5-10-27(12-11-26)22(29)24-8-4-13-28-2/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,24,29)/p+1.
What are the key properties of 4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide?
4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 412.58 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 7434670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).