N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide

C12H21N3O3S — CID 106277374

IUPACN-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide
SMILESCC(C)(CNC(=O)C1(C(N)=S)CCOCC1)C(N)=O
InChIInChI=1S/C12H21N3O3S/c1-11(2,8(13)16)7-15-10(17)12(9(14)19)3-5-18-6-4-12/h3-7H2,1-2H3,(H2,13,16)(H2,14,19)(H,15,17)
InChIKeyPRUOYGOPDXJGJM-UHFFFAOYSA-N
MW287.38 g/mol
LogP-0.30
Rot. Bonds5

About N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide

N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide (PubChem CID 106277374) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide
PubChem CID106277374
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC NameN-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide
SMILESCC(C)(CNC(=O)C1(C(N)=S)CCOCC1)C(N)=O
InChIInChI=1S/C12H21N3O3S/c1-11(2,8(13)16)7-15-10(17)12(9(14)19)3-5-18-6-4-12/h3-7H2,1-2H3,(H2,13,16)(H2,14,19)(H,15,17)
InChIKeyPRUOYGOPDXJGJM-UHFFFAOYSA-N
XLogP-0.30
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide
CID 83120652
1-carbamothioyl-N-(2,2-dimethylpropyl)cyclobutane-1-carboxamide
CID 80590145
N-(3-amino-2,2-dimethyl-3-oxopropyl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 114167667
1-carbamothioyl-N-[2-(dimethylamino)-2-methylpropyl]cyclopropane-1-carboxamide
CID 80588971
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-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
CID 106428815
4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide
CID 63958694
4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide
CID 113477515
4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide
CID 106338837
4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide
CID 106023728
4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide
CID 104864549

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide?
The IUPAC name of N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide (CID 106277374) is N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide?
The canonical SMILES for N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide is CC(C)(CNC(=O)C1(C(N)=S)CCOCC1)C(N)=O.
What is the InChIKey of N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide?
The InChIKey is PRUOYGOPDXJGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-11(2,8(13)16)7-15-10(17)12(9(14)19)3-5-18-6-4-12/h3-7H2,1-2H3,(H2,13,16)(H2,14,19)(H,15,17).
What are the key properties of N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide?
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide has a molecular weight of 287.38 g/mol, XLogP of -0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide is sourced from PubChem (CID 106277374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).