1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C20H27N3O3S — CID 1136916

IUPAC1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc2cc(CN(CCO)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1C
InChIInChI=1S/C20H27N3O3S/c1-13-8-15-10-16(19(25)22-18(15)9-14(13)2)12-23(5-6-24)20(27)21-11-17-4-3-7-26-17/h8-10,17,24H,3-7,11-12H2,1-2H3,(H,21,27)(H,22,25)/t17-/m0/s1
InChIKeyIPBNDQQRGRCMMR-KRWDZBQOSA-N
MW389.52 g/mol
LogP1.99
Rot. Bonds6

About 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1136916) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID1136916
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc2cc(CN(CCO)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1C
InChIInChI=1S/C20H27N3O3S/c1-13-8-15-10-16(19(25)22-18(15)9-14(13)2)12-23(5-6-24)20(27)21-11-17-4-3-7-26-17/h8-10,17,24H,3-7,11-12H2,1-2H3,(H,21,27)(H,22,25)/t17-/m0/s1
InChIKeyIPBNDQQRGRCMMR-KRWDZBQOSA-N
XLogP1.99
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 51.99
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-(diethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40593412
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172790
1-(3-hydroxypropyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3169369
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7108189
1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40595328
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374732
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137011
1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3175925
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7108460
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1150005
1-[2-(2-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146614
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1150018

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 1136916) is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1cc2cc(CN(CCO)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1C.
What is the InChIKey of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is IPBNDQQRGRCMMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-13-8-15-10-16(19(25)22-18(15)9-14(13)2)12-23(5-6-24)20(27)21-11-17-4-3-7-26-17/h8-10,17,24H,3-7,11-12H2,1-2H3,(H,21,27)(H,22,25)/t17-/m0/s1.
What are the key properties of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 389.52 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1136916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).