4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide

C10H18N4O3S — CID 83120652

IUPAC4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide
SMILESNC(=O)NCCNC(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C10H18N4O3S/c11-7(18)10(1-5-17-6-2-10)8(15)13-3-4-14-9(12)16/h1-6H2,(H2,11,18)(H,13,15)(H3,12,14,16)
InChIKeyBDMAZLHYYMFPGI-UHFFFAOYSA-N
MW274.35 g/mol
LogP-1.15
Rot. Bonds5

About 4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide

4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide (PubChem CID 83120652) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide
PubChem CID83120652
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Name4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide
SMILESNC(=O)NCCNC(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C10H18N4O3S/c11-7(18)10(1-5-17-6-2-10)8(15)13-3-4-14-9(12)16/h1-6H2,(H2,11,18)(H,13,15)(H3,12,14,16)
InChIKeyBDMAZLHYYMFPGI-UHFFFAOYSA-N
XLogP-1.15
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-amino-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide
CID 115556917
4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
CID 106428815
4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide
CID 106338837
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide
CID 106277374
4-carbamothioyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide
CID 106399302
1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide
CID 114125500
4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide
CID 105418006
4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide
CID 63958694
4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide
CID 113477515
1-carbamothioyl-N-pentylcyclopropane-1-carboxamide
CID 80592483
N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920212
2-[(1-carbamothioylcyclopentanecarbonyl)amino]ethyl carbamate
CID 83203503

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide (CID 83120652) is 4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide is NC(=O)NCCNC(=O)C1(C(N)=S)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide?
The InChIKey is BDMAZLHYYMFPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3S/c11-7(18)10(1-5-17-6-2-10)8(15)13-3-4-14-9(12)16/h1-6H2,(H2,11,18)(H,13,15)(H3,12,14,16).
What are the key properties of 4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide?
4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide has a molecular weight of 274.35 g/mol, XLogP of -1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 83120652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).