2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide

C12H16N4O2S — CID 83120379

IUPAC2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide
SMILESNC(=O)NCCNC(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H16N4O2S/c13-11(19)9-3-1-8(2-4-9)7-10(17)15-5-6-16-12(14)18/h1-4H,5-7H2,(H2,13,19)(H,15,17)(H3,14,16,18)
InChIKeyYANNZKPFJURZHG-UHFFFAOYSA-N
MW280.35 g/mol
LogP-0.35
Rot. Bonds6

About 2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide

2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide (PubChem CID 83120379) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide
PubChem CID83120379
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide
SMILESNC(=O)NCCNC(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H16N4O2S/c13-11(19)9-3-1-8(2-4-9)7-10(17)15-5-6-16-12(14)18/h1-4H,5-7H2,(H2,13,19)(H,15,17)(H3,14,16,18)
InChIKeyYANNZKPFJURZHG-UHFFFAOYSA-N
XLogP-0.35
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide
CID 63591382
5-[[2-(4-carbamothioylphenyl)acetyl]amino]pentanamide
CID 106237086
2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide
CID 115519806
methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate
CID 63591392
N-[2-(carbamoylamino)ethyl]-2-(4-sulfanylphenyl)acetamide
CID 107034090
2-(4-carbamothioylphenyl)-N-[2-[ethyl(methyl)amino]ethyl]acetamide
CID 63613701
2-(4-carbamothioylphenyl)-N-(2-cyclopentylethyl)acetamide
CID 63591386
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826
2-(4-carbamothioylphenyl)-N-[2-[2-methoxyethyl(methyl)amino]ethyl]acetamide
CID 63611510
N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide
CID 115356330
N-(3-amino-3-sulfanylidenepropyl)-2-(4-fluorophenyl)acetamide
CID 62666877

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide?
The IUPAC name of 2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide (CID 83120379) is 2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide.
What is the SMILES notation for 2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide?
The canonical SMILES for 2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide is NC(=O)NCCNC(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide?
The InChIKey is YANNZKPFJURZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c13-11(19)9-3-1-8(2-4-9)7-10(17)15-5-6-16-12(14)18/h1-4H,5-7H2,(H2,13,19)(H,15,17)(H3,14,16,18).
What are the key properties of 2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide?
2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide has a molecular weight of 280.35 g/mol, XLogP of -0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide is sourced from PubChem (CID 83120379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).