3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium

C21H33N4O2S+ — CID 7116751

IUPAC3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
SMILESCC[C@@H](C)NC(=S)N(CCC[NH+](C)C)Cc1cc2ccc(OC)cc2[nH]c1=O
InChIInChI=1S/C21H32N4O2S/c1-6-15(2)22-21(28)25(11-7-10-24(3)4)14-17-12-16-8-9-18(27-5)13-19(16)23-20(17)26/h8-9,12-13,15H,6-7,10-11,14H2,1-5H3,(H,22,28)(H,23,26)/p+1/t15-/m1/s1
InChIKeyICRMPOVXHFDVEM-OAHLLOKOSA-O
MW405.59 g/mol
LogP1.55
Rot. Bonds9

About 3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium

3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium (PubChem CID 7116751) has the molecular formula C21H33N4O2S+ and a molecular weight of 405.59 g/mol. Its IUPAC name is 3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
PubChem CID7116751
Molecular FormulaC21H33N4O2S+
Molecular Weight405.59 g/mol
Exact Mass405.23
IUPAC Name3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
SMILESCC[C@@H](C)NC(=S)N(CCC[NH+](C)C)Cc1cc2ccc(OC)cc2[nH]c1=O
InChIInChI=1S/C21H32N4O2S/c1-6-15(2)22-21(28)25(11-7-10-24(3)4)14-17-12-16-8-9-18(27-5)13-19(16)23-20(17)26/h8-9,12-13,15H,6-7,10-11,14H2,1-5H3,(H,22,28)(H,23,26)/p+1/t15-/m1/s1
InChIKeyICRMPOVXHFDVEM-OAHLLOKOSA-O
XLogP1.55
TPSA61.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7116775
2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium
CID 7116725
1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40602230
3-butyl-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172184
3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 28605571
1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174084
3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1373616
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1141326
1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172616
1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3185827
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174091
N-butyl-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 3932848

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium (CID 7116751) is 3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium is CC[C@@H](C)NC(=S)N(CCC[NH+](C)C)Cc1cc2ccc(OC)cc2[nH]c1=O.
What is the InChIKey of 3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium?
The InChIKey is ICRMPOVXHFDVEM-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H32N4O2S/c1-6-15(2)22-21(28)25(11-7-10-24(3)4)14-17-12-16-8-9-18(27-5)13-19(16)23-20(17)26/h8-9,12-13,15H,6-7,10-11,14H2,1-5H3,(H,22,28)(H,23,26)/p+1/t15-/m1/s1.
What are the key properties of 3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium?
3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium has a molecular weight of 405.59 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7116751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).