N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide

C17H25N3OS — CID 40922060

IUPACN-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(N2CCCC[C@@H]2C)cc1
InChIInChI=1S/C17H25N3OS/c1-3-6-16(21)19-17(22)18-14-8-10-15(11-9-14)20-12-5-4-7-13(20)2/h8-11,13H,3-7,12H2,1-2H3,(H2,18,19,21,22)/t13-/m0/s1
InChIKeySMRKWGGPDFIKAS-ZDUSSCGKSA-N
MW319.47 g/mol
LogP3.68
Rot. Bonds4

About N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide

N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide (PubChem CID 40922060) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide
PubChem CID40922060
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC NameN-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(N2CCCC[C@@H]2C)cc1
InChIInChI=1S/C17H25N3OS/c1-3-6-16(21)19-17(22)18-14-8-10-15(11-9-14)20-12-5-4-7-13(20)2/h8-11,13H,3-7,12H2,1-2H3,(H2,18,19,21,22)/t13-/m0/s1
InChIKeySMRKWGGPDFIKAS-ZDUSSCGKSA-N
XLogP3.68
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide
CID 26012819
3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide
CID 26020558
4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17116461
2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17116463
5-bromo-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 40862470
N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 26019281
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 26020570
N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 40862482
N-[(4-anilinophenyl)carbamothioyl]butanamide
CID 916622
3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168099
N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17110266
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 26020572

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide?
The IUPAC name of N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide (CID 40922060) is N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide.
What is the SMILES notation for N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide?
The canonical SMILES for N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccc(N2CCCC[C@@H]2C)cc1.
What is the InChIKey of N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide?
The InChIKey is SMRKWGGPDFIKAS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-3-6-16(21)19-17(22)18-14-8-10-15(11-9-14)20-12-5-4-7-13(20)2/h8-11,13H,3-7,12H2,1-2H3,(H2,18,19,21,22)/t13-/m0/s1.
What are the key properties of N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide?
N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide has a molecular weight of 319.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 40922060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).