N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide

C23H30ClN3OS — CID 3218721

IUPACN-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide
SMILESO=C(NC1CCN(C(=S)Nc2ccccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30ClN3OS/c24-19-3-1-2-4-20(19)26-22(29)27-7-5-18(6-8-27)25-21(28)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-4,15-18H,5-14H2,(H,25,28)(H,26,29)
InChIKeyUMUGWHYRLTXCTC-UHFFFAOYSA-N
MW432.03 g/mol
LogP4.83
Rot. Bonds3

About N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide

N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide (PubChem CID 3218721) has the molecular formula C23H30ClN3OS and a molecular weight of 432.03 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide
PubChem CID3218721
Molecular FormulaC23H30ClN3OS
Molecular Weight432.03 g/mol
Exact Mass431.18
IUPAC NameN-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide
SMILESO=C(NC1CCN(C(=S)Nc2ccccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30ClN3OS/c24-19-3-1-2-4-20(19)26-22(29)27-7-5-18(6-8-27)25-21(28)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-4,15-18H,5-14H2,(H,25,28)(H,26,29)
InChIKeyUMUGWHYRLTXCTC-UHFFFAOYSA-N
XLogP4.83
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.03
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide
CID 43814168
N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]-4-fluorobenzamide
CID 3218714
N-[1-(phenothiazine-10-carbonyl)piperidin-4-yl]adamantane-1-carboxamide
CID 3218498
N'-(2-chlorophenyl)adamantane-1-carbohydrazide
CID 24864649
N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide
CID 3218536
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
N-(2-chlorophenyl)-4-[cyclohexyl(methyl)amino]piperidine-1-carbothioamide
CID 5216672
4-(adamantane-1-carbonylamino)-N-cyclohexylpiperidine-1-carboxamide
CID 3218392
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117
N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787541
(3S)-N-(2-chlorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
CID 172646373
4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid
CID 57475024

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide (CID 3218721) is N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide is O=C(NC1CCN(C(=S)Nc2ccccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide?
The InChIKey is UMUGWHYRLTXCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3OS/c24-19-3-1-2-4-20(19)26-22(29)27-7-5-18(6-8-27)25-21(28)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-4,15-18H,5-14H2,(H,25,28)(H,26,29).
What are the key properties of N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide?
N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide has a molecular weight of 432.03 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 3218721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).