1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea

C23H25N3O2S — CID 1294943

IUPAC1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NC3CCN(Cc4ccccc4)CC3)ccc12
InChIInChI=1S/C23H25N3O2S/c1-16-13-22(27)28-21-14-19(7-8-20(16)21)25-23(29)24-18-9-11-26(12-10-18)15-17-5-3-2-4-6-17/h2-8,13-14,18H,9-12,15H2,1H3,(H2,24,25,29)
InChIKeyVADDCFYKSYRNLC-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.05
Rot. Bonds4

About 1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea

1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 1294943) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID1294943
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NC3CCN(Cc4ccccc4)CC3)ccc12
InChIInChI=1S/C23H25N3O2S/c1-16-13-22(27)28-21-14-19(7-8-20(16)21)25-23(29)24-18-9-11-26(12-10-18)15-17-5-3-2-4-6-17/h2-8,13-14,18H,9-12,15H2,1H3,(H2,24,25,29)
InChIKeyVADDCFYKSYRNLC-UHFFFAOYSA-N
XLogP4.05
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650553
N-(4-methyl-2-oxochromen-7-yl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide
CID 47076615
1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 45489314
1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea
CID 17264882
1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea
CID 2210606
1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650890
1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
CID 19655624
4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide
CID 17270256
N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide
CID 17176578
1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea
CID 8657958
1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea
CID 78747539
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 1294943) is 1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea is Cc1cc(=O)oc2cc(NC(=S)NC3CCN(Cc4ccccc4)CC3)ccc12.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is VADDCFYKSYRNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16-13-22(27)28-21-14-19(7-8-20(16)21)25-23(29)24-18-9-11-26(12-10-18)15-17-5-3-2-4-6-17/h2-8,13-14,18H,9-12,15H2,1H3,(H2,24,25,29).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea has a molecular weight of 407.54 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 1294943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).