N-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide

C20H21N3O2S — CID 4944408

IUPACN-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C#N
InChIInChI=1S/C20H21N3O2S/c1-14(2)11-12-25-18-10-6-4-8-16(18)19(24)23-20(26)22-17-9-5-3-7-15(17)13-21/h3-10,14H,11-12H2,1-2H3,(H2,22,23,24,26)
InChIKeyPZOKZWMCZIGXIY-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.11
Rot. Bonds6

About N-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide

N-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 4944408) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID4944408
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C#N
InChIInChI=1S/C20H21N3O2S/c1-14(2)11-12-25-18-10-6-4-8-16(18)19(24)23-20(26)22-17-9-5-3-7-15(17)13-21/h3-10,14H,11-12H2,1-2H3,(H2,22,23,24,26)
InChIKeyPZOKZWMCZIGXIY-UHFFFAOYSA-N
XLogP4.11
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355902
N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944555
N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4944648
N-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357
N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944368
N-(2-cyanophenyl)-2-propoxybenzamide
CID 4947824
N-[(3-fluorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54788723
2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide
CID 9206226
N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17197135
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54781894
2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4944763
N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4951664

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of N-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 4944408) is N-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is CC(C)CCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C#N.
What is the InChIKey of N-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is PZOKZWMCZIGXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14(2)11-12-25-18-10-6-4-8-16(18)19(24)23-20(26)22-17-9-5-3-7-15(17)13-21/h3-10,14H,11-12H2,1-2H3,(H2,22,23,24,26).
What are the key properties of N-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
N-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 367.47 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4944408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).