N-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide

C16H21N3OS — CID 21320187

IUPACN-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide
SMILESCCC(CC)C1OCCN1C(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C16H21N3OS/c1-3-13(4-2)15-19(8-9-20-15)16(21)18-14-7-5-6-12(10-14)11-17/h5-7,10,13,15H,3-4,8-9H2,1-2H3,(H,18,21)
InChIKeyLYMPCIMJQATWAG-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.35
Rot. Bonds4

About N-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide

N-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide (PubChem CID 21320187) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide
PubChem CID21320187
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide
SMILESCCC(CC)C1OCCN1C(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C16H21N3OS/c1-3-13(4-2)15-19(8-9-20-15)16(21)18-14-7-5-6-12(10-14)11-17/h5-7,10,13,15H,3-4,8-9H2,1-2H3,(H,18,21)
InChIKeyLYMPCIMJQATWAG-UHFFFAOYSA-N
XLogP3.35
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyanophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]propanamide
CID 79835043
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067
N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide
CID 3309121
1-(3-cyanophenyl)-3-propylthiourea
CID 7941260
3-(1-cyclopropylpropylamino)benzonitrile
CID 64918582
N-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide
CID 21320165
2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
CID 166188710
N-(3-cyanophenyl)-1-methylpiperidine-3-carboxamide
CID 110864808
[2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7915899
1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 53489119
1-(3-cyanophenyl)-3-(2-cyclopropyl-2-hydroxyethyl)urea
CID 55168466
N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 3848658

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide?
The IUPAC name of N-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide (CID 21320187) is N-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide?
The canonical SMILES for N-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide is CCC(CC)C1OCCN1C(=S)Nc1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide?
The InChIKey is LYMPCIMJQATWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-13(4-2)15-19(8-9-20-15)16(21)18-14-7-5-6-12(10-14)11-17/h5-7,10,13,15H,3-4,8-9H2,1-2H3,(H,18,21).
What are the key properties of N-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide?
N-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide has a molecular weight of 303.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide is sourced from PubChem (CID 21320187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).