1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea

C24H27N5OS — CID 159407189

IUPAC1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
SMILESCc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2C)cc1
InChIInChI=1S/C24H27N5OS/c1-17-5-7-21(8-6-17)30-22-9-13-26-23(18(22)2)29-14-10-19(11-15-29)27-24(31)28-20-4-3-12-25-16-20/h3-9,12-13,16,19H,10-11,14-15H2,1-2H3,(H2,27,28,31)
InChIKeyCKAVFLBQSXIDQR-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.84
Rot. Bonds5

About 1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea

1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea (PubChem CID 159407189) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
PubChem CID159407189
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Name1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
SMILESCc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2C)cc1
InChIInChI=1S/C24H27N5OS/c1-17-5-7-21(8-6-17)30-22-9-13-26-23(18(22)2)29-14-10-19(11-15-29)27-24(31)28-20-4-3-12-25-16-20/h3-9,12-13,16,19H,10-11,14-15H2,1-2H3,(H2,27,28,31)
InChIKeyCKAVFLBQSXIDQR-UHFFFAOYSA-N
XLogP4.84
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.84
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-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 147859552
1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 155523807
1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea
CID 148877476
1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 164950691
1-[1-[3-chloro-4-(4-chloro-3-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 165040043
1-[1-[3-chloro-4-(4-methoxy-2-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 164950694
1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 146928698
1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 134813658
1-[1-[3-chloro-4-(3-chloro-4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea;1-[1-[3-chloro-4-(4-chloro-3-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea;1-[1-[3-chloro-4-(3-fluoro-4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea;1-[1-[4-(2-fluoro-5-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea;1-[1-[4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea;1-[1-[4-(4-methylphenoxy)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea;1-[1-[4-(4-methylphenoxy)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea;1-[1-[4-(4-pentylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 158266120
1-N-[1-[3-chloro-4-(4-fluoro-2-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-1-N'-pyridin-3-ylethene-1,1-diamine
CID 166663592
1-[1-(3-chloro-4-cyclohexyloxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylurea
CID 164950692
tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride
CID 159589873

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea (CID 159407189) is 1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea is Cc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2C)cc1.
What is the InChIKey of 1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea?
The InChIKey is CKAVFLBQSXIDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-17-5-7-21(8-6-17)30-22-9-13-26-23(18(22)2)29-14-10-19(11-15-29)27-24(31)28-20-4-3-12-25-16-20/h3-9,12-13,16,19H,10-11,14-15H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea?
1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea has a molecular weight of 433.58 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 159407189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).