2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide

C21H26N2O2S — CID 9206226

IUPAC2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)N[C@H](C)c1ccccc1
InChIInChI=1S/C21H26N2O2S/c1-15(2)13-14-25-19-12-8-7-11-18(19)20(24)23-21(26)22-16(3)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H2,22,23,24,26)/t16-/m1/s1
InChIKeyGSKFCSBMMRLPTH-MRXNPFEDSA-N
MW370.52 g/mol
LogP4.48
Rot. Bonds7

About 2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide

2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide (PubChem CID 9206226) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide
PubChem CID9206226
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)N[C@H](C)c1ccccc1
InChIInChI=1S/C21H26N2O2S/c1-15(2)13-14-25-19-12-8-7-11-18(19)20(24)23-21(26)22-16(3)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H2,22,23,24,26)/t16-/m1/s1
InChIKeyGSKFCSBMMRLPTH-MRXNPFEDSA-N
XLogP4.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.48
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

N-(1-phenylethylcarbamothioyl)-2-propoxybenzamide
CID 4948645
2-methoxy-N-(1-phenylethylcarbamothioyl)benzamide
CID 2959068
N-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357
N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944555
N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944368
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816
N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4944648
N-[(3-fluorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54788723
N-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944408
2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide
CID 1303945
N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944758
5-chloro-2-(3-methylbutoxy)-N-[(1S)-1-phenylethyl]benzamide
CID 141125104

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide?
The IUPAC name of 2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide (CID 9206226) is 2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide?
The canonical SMILES for 2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide is CC(C)CCOc1ccccc1C(=O)NC(=S)N[C@H](C)c1ccccc1.
What is the InChIKey of 2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide?
The InChIKey is GSKFCSBMMRLPTH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-15(2)13-14-25-19-12-8-7-11-18(19)20(24)23-21(26)22-16(3)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H2,22,23,24,26)/t16-/m1/s1.
What are the key properties of 2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide?
2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide has a molecular weight of 370.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide is sourced from PubChem (CID 9206226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).