1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea

C35H40N4S — CID 87568572

IUPAC1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea
SMILESCC(CN1CCC(N(C(=S)Nc2ccccc2)c2ccccc2)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H40N4S/c1-29(38(27-30-14-6-2-7-15-30)28-31-16-8-3-9-17-31)26-37-24-22-34(23-25-37)39(33-20-12-5-13-21-33)35(40)36-32-18-10-4-11-19-32/h2-21,29,34H,22-28H2,1H3,(H,36,40)
InChIKeyFALSZGQLSXZTND-UHFFFAOYSA-N
MW548.80 g/mol
LogP7.45
Rot. Bonds10

About 1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea

1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea (PubChem CID 87568572) has the molecular formula C35H40N4S and a molecular weight of 548.80 g/mol. Its IUPAC name is 1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea.

Molecular Properties

Compound Name1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea
PubChem CID87568572
Molecular FormulaC35H40N4S
Molecular Weight548.80 g/mol
Exact Mass548.30
IUPAC Name1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea
SMILESCC(CN1CCC(N(C(=S)Nc2ccccc2)c2ccccc2)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H40N4S/c1-29(38(27-30-14-6-2-7-15-30)28-31-16-8-3-9-17-31)26-37-24-22-34(23-25-37)39(33-20-12-5-13-21-33)35(40)36-32-18-10-4-11-19-32/h2-21,29,34H,22-28H2,1H3,(H,36,40)
InChIKeyFALSZGQLSXZTND-UHFFFAOYSA-N
XLogP7.45
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.80
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate
CID 59578131
2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine
CID 68771029
1-[2-(dibenzylamino)propyl]-N-(4-methoxyphenyl)piperidin-4-amine
CID 68772769
1-benzyl-1-(1-cyclopropylethyl)-3-phenylthiourea
CID 14893622
2-(dibenzylamino)propyl 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate
CID 68773282
[(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane
CID 158259646
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
N-phenyl-N-[1-[(2S)-1-phenylpropan-2-yl]piperidin-4-yl]propanamide
CID 36689715
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide
CID 6449214
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
3-[4-[N-(phenylcarbamoyl)anilino]piperidin-1-yl]propanoic acid
CID 134069329

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea?
The IUPAC name of 1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea (CID 87568572) is 1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea.
What is the SMILES notation for 1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea?
The canonical SMILES for 1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea is CC(CN1CCC(N(C(=S)Nc2ccccc2)c2ccccc2)CC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea?
The InChIKey is FALSZGQLSXZTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4S/c1-29(38(27-30-14-6-2-7-15-30)28-31-16-8-3-9-17-31)26-37-24-22-34(23-25-37)39(33-20-12-5-13-21-33)35(40)36-32-18-10-4-11-19-32/h2-21,29,34H,22-28H2,1H3,(H,36,40).
What are the key properties of 1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea?
1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea has a molecular weight of 548.80 g/mol, XLogP of 7.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea is sourced from PubChem (CID 87568572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).