1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea

C26H40N6S — CID 92656186

IUPAC1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)NCCCN3C[C@H](C)C[C@H](C)C3)cc12
InChIInChI=1S/C26H40N6S/c1-19-14-20(2)18-31(17-19)9-5-8-27-26(33)28-22-6-7-24-23(16-22)21(3)15-25(29-24)32-12-10-30(4)11-13-32/h6-7,15-16,19-20H,5,8-14,17-18H2,1-4H3,(H2,27,28,33)/t19-,20+
InChIKeyKZQKJXVUTGQWIZ-BGYRXZFFSA-N
MW468.72 g/mol
LogP3.95
Rot. Bonds6

About 1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea

1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea (PubChem CID 92656186) has the molecular formula C26H40N6S and a molecular weight of 468.72 g/mol. Its IUPAC name is 1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea.

Molecular Properties

Compound Name1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
PubChem CID92656186
Molecular FormulaC26H40N6S
Molecular Weight468.72 g/mol
Exact Mass468.30
IUPAC Name1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)NCCCN3C[C@H](C)C[C@H](C)C3)cc12
InChIInChI=1S/C26H40N6S/c1-19-14-20(2)18-31(17-19)9-5-8-27-26(33)28-22-6-7-24-23(16-22)21(3)15-25(29-24)32-12-10-30(4)11-13-32/h6-7,15-16,19-20H,5,8-14,17-18H2,1-4H3,(H2,27,28,33)/t19-,20+
InChIKeyKZQKJXVUTGQWIZ-BGYRXZFFSA-N
XLogP3.95
TPSA46.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.72
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 92656187
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 46247970
1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea
CID 46248020
1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 45489217
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46247991
N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(3-morpholin-4-ylpropyl)butanediamide
CID 22427825
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 46248019
1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 45489314
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46247992
1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005271
1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005440
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea
CID 133216794

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea?
The IUPAC name of 1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea (CID 92656186) is 1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea.
What is the SMILES notation for 1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea?
The canonical SMILES for 1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea is Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)NCCCN3C[C@H](C)C[C@H](C)C3)cc12.
What is the InChIKey of 1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea?
The InChIKey is KZQKJXVUTGQWIZ-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H40N6S/c1-19-14-20(2)18-31(17-19)9-5-8-27-26(33)28-22-6-7-24-23(16-22)21(3)15-25(29-24)32-12-10-30(4)11-13-32/h6-7,15-16,19-20H,5,8-14,17-18H2,1-4H3,(H2,27,28,33)/t19-,20+.
What are the key properties of 1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea?
1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea has a molecular weight of 468.72 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea is sourced from PubChem (CID 92656186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).