butyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate

C23H29N3O2S — CID 5277313

IUPACbutyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate
SMILESCCCCOC(=O)C1(c2ccccc2)CCN(c2cccc(NC(N)=S)c2)CC1
InChIInChI=1S/C23H29N3O2S/c1-2-3-16-28-21(27)23(18-8-5-4-6-9-18)12-14-26(15-13-23)20-11-7-10-19(17-20)25-22(24)29/h4-11,17H,2-3,12-16H2,1H3,(H3,24,25,29)
InChIKeyLTTJRSJHJDEASV-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.22
Rot. Bonds7

About butyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate

butyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 5277313) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is butyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate
PubChem CID5277313
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Namebutyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate
SMILESCCCCOC(=O)C1(c2ccccc2)CCN(c2cccc(NC(N)=S)c2)CC1
InChIInChI=1S/C23H29N3O2S/c1-2-3-16-28-21(27)23(18-8-5-4-6-9-18)12-14-26(15-13-23)20-11-7-10-19(17-20)25-22(24)29/h4-11,17H,2-3,12-16H2,1H3,(H3,24,25,29)
InChIKeyLTTJRSJHJDEASV-UHFFFAOYSA-N
XLogP4.22
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
[3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea
CID 25125678
[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea
CID 25126004
ethyl 1-(4-aminophenyl)-4-phenylpiperidine-4-carboxylate;dihydrochloride
CID 23619800
4-(3-acetamidophenyl)-N-butylpiperazine-1-carboxamide
CID 113103906
ethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylate
CID 141095818
butyl 1-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 112725171
methyl 1-carbamoyl-4-phenylpiperidine-4-carboxylate
CID 56977637
ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride
CID 53352949
1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168313
4-(3-acetamidophenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105364
ethyl 1-amino-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 86193109

Frequently Asked Questions

What is the IUPAC name of butyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of butyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate (CID 5277313) is butyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for butyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for butyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate is CCCCOC(=O)C1(c2ccccc2)CCN(c2cccc(NC(N)=S)c2)CC1.
What is the InChIKey of butyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is LTTJRSJHJDEASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-2-3-16-28-21(27)23(18-8-5-4-6-9-18)12-14-26(15-13-23)20-11-7-10-19(17-20)25-22(24)29/h4-11,17H,2-3,12-16H2,1H3,(H3,24,25,29).
What are the key properties of butyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate?
butyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 411.57 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 5277313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).