(2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide

C20H25N3OS — CID 102278044

IUPAC(2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide
SMILESCC(C)(C)[C@H](NC(=S)Nc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H25N3OS/c1-20(2,3)17(18(24)21-14-15-10-6-4-7-11-15)23-19(25)22-16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,21,24)(H2,22,23,25)/t17-/m1/s1
InChIKeyMIGWVHBQTMSRNE-QGZVFWFLSA-N
MW355.51 g/mol
LogP3.70
Rot. Bonds5

About (2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide

(2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide (PubChem CID 102278044) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is (2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide
PubChem CID102278044
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name(2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide
SMILESCC(C)(C)[C@H](NC(=S)Nc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H25N3OS/c1-20(2,3)17(18(24)21-14-15-10-6-4-7-11-15)23-19(25)22-16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,21,24)(H2,22,23,25)/t17-/m1/s1
InChIKeyMIGWVHBQTMSRNE-QGZVFWFLSA-N
XLogP3.70
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide?
The IUPAC name of (2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide (CID 102278044) is (2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide.
What is the SMILES notation for (2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide?
The canonical SMILES for (2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide is CC(C)(C)[C@H](NC(=S)Nc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide?
The InChIKey is MIGWVHBQTMSRNE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-20(2,3)17(18(24)21-14-15-10-6-4-7-11-15)23-19(25)22-16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,21,24)(H2,22,23,25)/t17-/m1/s1.
What are the key properties of (2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide?
(2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide has a molecular weight of 355.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide is sourced from PubChem (CID 102278044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).