N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide

C15H21N3O2S — CID 115356330

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide
SMILESCC(C)(C)NC(=O)CNC(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C15H21N3O2S/c1-15(2,3)18-13(20)9-17-12(19)8-10-4-6-11(7-5-10)14(16)21/h4-7H,8-9H2,1-3H3,(H2,16,21)(H,17,19)(H,18,20)
InChIKeyGEHXVUKIPIXLDQ-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.89
Rot. Bonds5

About N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide

N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide (PubChem CID 115356330) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide
PubChem CID115356330
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide
SMILESCC(C)(C)NC(=O)CNC(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C15H21N3O2S/c1-15(2,3)18-13(20)9-17-12(19)8-10-4-6-11(7-5-10)14(16)21/h4-7H,8-9H2,1-3H3,(H2,16,21)(H,17,19)(H,18,20)
InChIKeyGEHXVUKIPIXLDQ-UHFFFAOYSA-N
XLogP0.89
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-4-carbamothioylbenzamide
CID 24710015
2-(4-carbamothioylphenyl)-N-[2-(dimethylamino)-2-methylpropyl]acetamide
CID 63591600
4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide
CID 82178859
2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide
CID 83120379
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
4-amino-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
CID 24710255
N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide
CID 115356360
4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide
CID 63591382
2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide
CID 115519806
2-(3-aminophenyl)-N-[2-(tert-butylamino)-2-oxoethyl]acetamide
CID 65349911
methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate
CID 63591392
N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide (CID 115356330) is N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide is CC(C)(C)NC(=O)CNC(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide?
The InChIKey is GEHXVUKIPIXLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-15(2,3)18-13(20)9-17-12(19)8-10-4-6-11(7-5-10)14(16)21/h4-7H,8-9H2,1-3H3,(H2,16,21)(H,17,19)(H,18,20).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide?
N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide has a molecular weight of 307.42 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide is sourced from PubChem (CID 115356330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).