1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea

C21H29N3OS — CID 1136925

IUPAC1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
SMILESCCNC(=S)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1
InChIInChI=1S/C21H29N3OS/c1-4-22-21(26)24(18-8-6-5-7-9-18)13-17-12-16-10-14(2)15(3)11-19(16)23-20(17)25/h10-12,18H,4-9,13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyTWNVHJJKRQQRDA-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.17
Rot. Bonds4

About 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea

1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea (PubChem CID 1136925) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
PubChem CID1136925
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
SMILESCCNC(=S)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1
InChIInChI=1S/C21H29N3OS/c1-4-22-21(26)24(18-8-6-5-7-9-18)13-17-12-16-10-14(2)15(3)11-19(16)23-20(17)25/h10-12,18H,4-9,13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyTWNVHJJKRQQRDA-UHFFFAOYSA-N
XLogP4.17
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 863738
1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3171911
3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171907
1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3171912
1-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1149734
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1149754
1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 3172564
1-cyclohexyl-3-(2-methoxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175702
1-cyclohexyl-3-(2-methoxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176157
3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1374744
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 23770181
1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1146412

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea?
The IUPAC name of 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea (CID 1136925) is 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea.
What is the SMILES notation for 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea?
The canonical SMILES for 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea is CCNC(=S)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea?
The InChIKey is TWNVHJJKRQQRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-4-22-21(26)24(18-8-6-5-7-9-18)13-17-12-16-10-14(2)15(3)11-19(16)23-20(17)25/h10-12,18H,4-9,13H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea?
1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea has a molecular weight of 371.55 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea is sourced from PubChem (CID 1136925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).