N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide

C13H17N3OS — CID 17100035

IUPACN-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H17N3OS/c1-10(17)14-13(18)15-11-4-6-12(7-5-11)16-8-2-3-9-16/h4-7H,2-3,8-9H2,1H3,(H2,14,15,17,18)
InChIKeyBAFYRGDYDSHEID-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.12
Rot. Bonds2

About N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide

N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide (PubChem CID 17100035) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
PubChem CID17100035
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H17N3OS/c1-10(17)14-13(18)15-11-4-6-12(7-5-11)16-8-2-3-9-16/h4-7H,2-3,8-9H2,1H3,(H2,14,15,17,18)
InChIKeyBAFYRGDYDSHEID-UHFFFAOYSA-N
XLogP2.12
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.12
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

2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
CID 17099800
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 21205662
N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 732498
4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 1345130
N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide
CID 3775662
2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 23740687
(4-pyrrolidin-1-ylphenyl)carbamic acid
CID 91209465
methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate
CID 112617224
[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea
CID 169357151
3-phenyl-N-[(4-piperidin-1-ylphenyl)carbamothioyl]propanamide
CID 1302092
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992265
N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961

Frequently Asked Questions

What is the IUPAC name of N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide?
The IUPAC name of N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide (CID 17100035) is N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide?
The canonical SMILES for N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide is CC(=O)NC(=S)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide?
The InChIKey is BAFYRGDYDSHEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10(17)14-13(18)15-11-4-6-12(7-5-11)16-8-2-3-9-16/h4-7H,2-3,8-9H2,1H3,(H2,14,15,17,18).
What are the key properties of N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide?
N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide has a molecular weight of 263.37 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 17100035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).