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

C16H23N3OS — CID 17099800

IUPAC2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H23N3OS/c1-16(2,3)14(20)18-15(21)17-12-6-8-13(9-7-12)19-10-4-5-11-19/h6-9H,4-5,10-11H2,1-3H3,(H2,17,18,20,21)
InChIKeyZMTYUQWBKIVQQN-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.15
Rot. Bonds2

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

2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide (PubChem CID 17099800) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
PubChem CID17099800
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H23N3OS/c1-16(2,3)14(20)18-15(21)17-12-6-8-13(9-7-12)19-10-4-5-11-19/h6-9H,4-5,10-11H2,1-3H3,(H2,17,18,20,21)
InChIKeyZMTYUQWBKIVQQN-UHFFFAOYSA-N
XLogP3.15
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 17100035
2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide
CID 26012819
2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide
CID 925579
3-amino-2,2-dimethyl-N-(4-pyrrolidin-1-ylphenyl)-3-sulfanylidenepropanamide
CID 63180115
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 21205662
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 4659447
N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 732498
2,2-dimethyl-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]propanamide
CID 17195011
4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 1345130
2-methyl-2-(methylamino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 62847063
2,2-dimethyl-N-(4-methylphenyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108967489
N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide
CID 63679380

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide (CID 17099800) is 2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide is CC(C)(C)C(=O)NC(=S)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of 2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide?
The InChIKey is ZMTYUQWBKIVQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-16(2,3)14(20)18-15(21)17-12-6-8-13(9-7-12)19-10-4-5-11-19/h6-9H,4-5,10-11H2,1-3H3,(H2,17,18,20,21).
What are the key properties of 2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide?
2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide has a molecular weight of 305.45 g/mol, XLogP of 3.15, 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-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide is sourced from PubChem (CID 17099800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).