(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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Related Compounds

(2R)-2-acetamido-N-benzyl-3,3-dimethylbutanamide
CID 53364150
2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide
CID 10021177
(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 10523588
1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 72991474
1-[1-[2-(benzylcarbamothioyl)hydrazinyl]-1-oxopropan-2-yl]-3-phenylurea
CID 55350809
(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide
CID 1477148
1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
CID 43077296
N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide
CID 11724702
1-(3-acetylphenyl)-3-benzylthiourea
CID 839523
2-(benzylamino)-N-phenylpropanamide
CID 4877973
(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
CID 912958
(2S)-2-(benzylamino)-N-phenylpropanamide
CID 2443956

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).