1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea

C23H27N3O3S — CID 7108657

IUPAC1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)N[C@@H](C)c3ccccc3)cc2c1
InChIInChI=1S/C23H27N3O3S/c1-16(17-7-4-3-5-8-17)24-23(30)26(11-6-12-27)15-19-13-18-14-20(29-2)9-10-21(18)25-22(19)28/h3-5,7-10,13-14,16,27H,6,11-12,15H2,1-2H3,(H,24,30)(H,25,28)/t16-/m0/s1
InChIKeyRZJPDTRWMBPTPJ-INIZCTEOSA-N
MW425.55 g/mol
LogP3.36
Rot. Bonds8

About 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea

1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea (PubChem CID 7108657) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
PubChem CID7108657
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)N[C@@H](C)c3ccccc3)cc2c1
InChIInChI=1S/C23H27N3O3S/c1-16(17-7-4-3-5-8-17)24-23(30)26(11-6-12-27)15-19-13-18-14-20(29-2)9-10-21(18)25-22(19)28/h3-5,7-10,13-14,16,27H,6,11-12,15H2,1-2H3,(H,24,30)(H,25,28)/t16-/m0/s1
InChIKeyRZJPDTRWMBPTPJ-INIZCTEOSA-N
XLogP3.36
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172273
1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40602230
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 3172289
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1137885
1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3175671
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1141326
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(1-phenylethyl)thiourea
CID 3170315
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 3174101
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-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3175647
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 1138312
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea
CID 1140350

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
The IUPAC name of 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea (CID 7108657) is 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
The canonical SMILES for 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea is COc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)N[C@@H](C)c3ccccc3)cc2c1.
What is the InChIKey of 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
The InChIKey is RZJPDTRWMBPTPJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-16(17-7-4-3-5-8-17)24-23(30)26(11-6-12-27)15-19-13-18-14-20(29-2)9-10-21(18)25-22(19)28/h3-5,7-10,13-14,16,27H,6,11-12,15H2,1-2H3,(H,24,30)(H,25,28)/t16-/m0/s1.
What are the key properties of 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea has a molecular weight of 425.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea is sourced from PubChem (CID 7108657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).