2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide

C18H27N3OS — CID 26012819

IUPAC2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide
SMILESC[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H27N3OS/c1-13-7-5-6-12-21(13)15-10-8-14(9-11-15)19-17(23)20-16(22)18(2,3)4/h8-11,13H,5-7,12H2,1-4H3,(H2,19,20,22,23)/t13-/m1/s1
InChIKeyBJTXDIXXPSKYDH-CYBMUJFWSA-N
MW333.50 g/mol
LogP3.92
Rot. Bonds2

About 2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide

2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide (PubChem CID 26012819) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide
PubChem CID26012819
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide
SMILESC[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H27N3OS/c1-13-7-5-6-12-21(13)15-10-8-14(9-11-15)19-17(23)20-16(22)18(2,3)4/h8-11,13H,5-7,12H2,1-4H3,(H2,19,20,22,23)/t13-/m1/s1
InChIKeyBJTXDIXXPSKYDH-CYBMUJFWSA-N
XLogP3.92
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.92
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

N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide
CID 40922060
2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
CID 17099800
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
3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide
CID 26020558
N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 40862482
2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide
CID 925579
N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 26019281
N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17110266
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 26020570
N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]-4-propan-2-ylbenzamide
CID 26018303

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide (CID 26012819) is 2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide is C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide?
The InChIKey is BJTXDIXXPSKYDH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-13-7-5-6-12-21(13)15-10-8-14(9-11-15)19-17(23)20-16(22)18(2,3)4/h8-11,13H,5-7,12H2,1-4H3,(H2,19,20,22,23)/t13-/m1/s1.
What are the key properties of 2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide?
2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide has a molecular weight of 333.50 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 26012819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).