1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea

C27H34N4O3S — CID 40593152

IUPAC1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
SMILESCCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)N[C@@H](C)c1ccccc1
InChIInChI=1S/C27H34N4O3S/c1-4-30(5-2)12-9-13-31(27(35)28-19(3)20-10-7-6-8-11-20)17-22-14-21-15-24-25(34-18-33-24)16-23(21)29-26(22)32/h6-8,10-11,14-16,19H,4-5,9,12-13,17-18H2,1-3H3,(H,28,35)(H,29,32)/t19-/m0/s1
InChIKeyAFMRSFXXTXNQBW-IBGZPJMESA-N
MW494.66 g/mol
LogP4.43
Rot. Bonds10

About 1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea

1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea (PubChem CID 40593152) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
PubChem CID40593152
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
SMILESCCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)N[C@@H](C)c1ccccc1
InChIInChI=1S/C27H34N4O3S/c1-4-30(5-2)12-9-13-31(27(35)28-19(3)20-10-7-6-8-11-20)17-22-14-21-15-24-25(34-18-33-24)16-23(21)29-26(22)32/h6-8,10-11,14-16,19H,4-5,9,12-13,17-18H2,1-3H3,(H,28,35)(H,29,32)/t19-/m0/s1
InChIKeyAFMRSFXXTXNQBW-IBGZPJMESA-N
XLogP4.43
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3175671
1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3175647
1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 40602292
1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3176010
1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3176295
1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1146495
1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1146535
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1149946
1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1146407
1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40593381
1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40602230
1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172719

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea (CID 40593152) is 1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea is CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)N[C@@H](C)c1ccccc1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
The InChIKey is AFMRSFXXTXNQBW-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-4-30(5-2)12-9-13-31(27(35)28-19(3)20-10-7-6-8-11-20)17-22-14-21-15-24-25(34-18-33-24)16-23(21)29-26(22)32/h6-8,10-11,14-16,19H,4-5,9,12-13,17-18H2,1-3H3,(H,28,35)(H,29,32)/t19-/m0/s1.
What are the key properties of 1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea has a molecular weight of 494.66 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea is sourced from PubChem (CID 40593152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).