2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide

C17H25N3OS — CID 925579

IUPAC2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C17H25N3OS/c1-17(2,3)15(21)19-16(22)18-14-8-6-13(7-9-14)12-20-10-4-5-11-20/h6-9H,4-5,10-12H2,1-3H3,(H2,18,19,21,22)
InChIKeyLMQIFMWDYFIOBR-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.14
Rot. Bonds3

About 2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide

2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide (PubChem CID 925579) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide
PubChem CID925579
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C17H25N3OS/c1-17(2,3)15(21)19-16(22)18-14-8-6-13(7-9-14)12-20-10-4-5-11-20/h6-9H,4-5,10-12H2,1-3H3,(H2,18,19,21,22)
InChIKeyLMQIFMWDYFIOBR-UHFFFAOYSA-N
XLogP3.14
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.14
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-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
CID 17099800
2-bromo-2-methyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 114327805
2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3306868
2-methyl-2-(methylamino)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 62836738
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
2-amino-2-ethyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79813584
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 4659447
2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 935195
N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3316137
N-[4-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 3292281
2-(propan-2-ylamino)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 60671103
2-(methylamino)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 62639474

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide (CID 925579) is 2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide is CC(C)(C)C(=O)NC(=S)Nc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide?
The InChIKey is LMQIFMWDYFIOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-17(2,3)15(21)19-16(22)18-14-8-6-13(7-9-14)12-20-10-4-5-11-20/h6-9H,4-5,10-12H2,1-3H3,(H2,18,19,21,22).
What are the key properties of 2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide?
2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide has a molecular weight of 319.47 g/mol, XLogP of 3.14, 3 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-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 925579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).