4-(3-cyano-7-methylquinolin-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide

C20H25N5OS — CID 3221571

IUPAC4-(3-cyano-7-methylquinolin-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide
SMILESCOCCNC(=S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1
InChIInChI=1S/C20H25N5OS/c1-15-4-5-16-13-17(14-21)19(23-18(16)12-15)24-7-3-8-25(10-9-24)20(27)22-6-11-26-2/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,27)
InChIKeyFOPLJVXVNAHJBW-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.45
Rot. Bonds4

About 4-(3-cyano-7-methylquinolin-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide

4-(3-cyano-7-methylquinolin-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide (PubChem CID 3221571) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-(3-cyano-7-methylquinolin-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-(3-cyano-7-methylquinolin-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide
PubChem CID3221571
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name4-(3-cyano-7-methylquinolin-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide
SMILESCOCCNC(=S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1
InChIInChI=1S/C20H25N5OS/c1-15-4-5-16-13-17(14-21)19(23-18(16)12-15)24-7-3-8-25(10-9-24)20(27)22-6-11-26-2/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,27)
InChIKeyFOPLJVXVNAHJBW-UHFFFAOYSA-N
XLogP2.45
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dipropylamino)propyl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 16193036
N-{3-[butyl(ethyl)amino]propyl}-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 16193050
2-(3,7-Dimethyl-quinolin-2-ylamino)-ethanol
CID 648198
4-(3-cyano-7-methylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide
CID 3221582
4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide
CID 3221587
1-[2-(3-Cyano-8-methyl-quinolin-2-ylamino)-ethyl]-3-(3-ethoxy-propyl)-thiourea
CID 3221589
1-[3-[(3-Cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-ethoxypropyl)thiourea
CID 3221599
2-(4-{[(3-Ethoxypropyl)amino]thioxomethyl}(1,4-diazaperhydroepinyl))-7-methylq uinoline-3-carbonitrile
CID 3221602
4-(3-cyano-7,8-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide
CID 3221603
4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide
CID 3221605
1-[2-[(3-Cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea
CID 3221607
1-[2-(3-Cyano-8-methyl-quinolin-2-ylamino)-ethyl]-3-(3-morpholin-4-yl-propyl)-thiourea
CID 3221622

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-7-methylquinolin-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-(3-cyano-7-methylquinolin-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide (CID 3221571) is 4-(3-cyano-7-methylquinolin-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-(3-cyano-7-methylquinolin-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-(3-cyano-7-methylquinolin-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide is COCCNC(=S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1.
What is the InChIKey of 4-(3-cyano-7-methylquinolin-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is FOPLJVXVNAHJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-15-4-5-16-13-17(14-21)19(23-18(16)12-15)24-7-3-8-25(10-9-24)20(27)22-6-11-26-2/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,27).
What are the key properties of 4-(3-cyano-7-methylquinolin-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide?
4-(3-cyano-7-methylquinolin-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 383.52 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-7-methylquinolin-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 3221571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).