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

C16H23N3OS — CID 889334

IUPAC2,2-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccccc1N1CCCC1
InChIInChI=1S/C16H23N3OS/c1-16(2,3)14(20)18-15(21)17-12-8-4-5-9-13(12)19-10-6-7-11-19/h4-5,8-9H,6-7,10-11H2,1-3H3,(H2,17,18,20,21)
InChIKeyQPQDLIIZXCKISB-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.15
Rot. Bonds2

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

2,2-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide (PubChem CID 889334) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
PubChem CID889334
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2,2-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccccc1N1CCCC1
InChIInChI=1S/C16H23N3OS/c1-16(2,3)14(20)18-15(21)17-12-8-4-5-9-13(12)19-10-6-7-11-19/h4-5,8-9H,6-7,10-11H2,1-3H3,(H2,17,18,20,21)
InChIKeyQPQDLIIZXCKISB-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 700731
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1-(propan-2-yl)-1H-1,3-benzodiazole-2-thiol
CID 720070
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
CID 935215
N-[[3-chloro-2-(1-pyrrolidinyl)anilino]-sulfanylidenemethyl]butanamide
CID 2227708
1-[2-(2-Oxopyrrolidin-1-yl)ethyl]-3-phenylthiourea
CID 759774
1-[3-(2-Oxopyrrolidin-1-yl)propyl]-3-phenylthiourea
CID 1916854
4-Imidazolidinone, 3-ethyl-1-phenyl-2-thioxo-
CID 169847
N-[(2-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 833951
N-(cyclobutylcarbonyl)-N'-[4-(diethylamino)phenyl]thiourea
CID 1226715
5-[(dimethylamino)methylene]-3-phenyl-2-thioxotetrahydro-4H-imidazol-4-one
CID 1489881

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide (CID 889334) is 2,2-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide is CC(C)(C)C(=O)NC(=S)Nc1ccccc1N1CCCC1.
What is the InChIKey of 2,2-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide?
The InChIKey is QPQDLIIZXCKISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-16(2,3)14(20)18-15(21)17-12-8-4-5-9-13(12)19-10-6-7-11-19/h4-5,8-9H,6-7,10-11H2,1-3H3,(H2,17,18,20,21).
What are the key properties of 2,2-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide?
2,2-dimethyl-N-[(2-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-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide is sourced from PubChem (CID 889334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).