[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate

C13H18N3O4PS3 — CID 88715916

IUPAC[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate
SMILES[H]/N=C(\COC(N)=O)SSN(CC(C)C)P1(=S)Oc2ccccc2O1
InChIInChI=1S/C13H18N3O4PS3/c1-9(2)7-16(24-23-12(14)8-18-13(15)17)21(22)19-10-5-3-4-6-11(10)20-21/h3-6,9,14H,7-8H2,1-2H3,(H2,15,17)/b14-12+
InChIKeyANEHVNYVBRQPRU-WYMLVPIESA-N
MW407.48 g/mol
LogP4.01
Rot. Bonds7

About [2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate

[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate (PubChem CID 88715916) has the molecular formula C13H18N3O4PS3 and a molecular weight of 407.48 g/mol. Its IUPAC name is [2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate.

Molecular Properties

Compound Name[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate
PubChem CID88715916
Molecular FormulaC13H18N3O4PS3
Molecular Weight407.48 g/mol
Exact Mass407.02
IUPAC Name[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate
SMILES[H]/N=C(\COC(N)=O)SSN(CC(C)C)P1(=S)Oc2ccccc2O1
InChIInChI=1S/C13H18N3O4PS3/c1-9(2)7-16(24-23-12(14)8-18-13(15)17)21(22)19-10-5-3-4-6-11(10)20-21/h3-6,9,14H,7-8H2,1-2H3,(H2,15,17)/b14-12+
InChIKeyANEHVNYVBRQPRU-WYMLVPIESA-N
XLogP4.01
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-phenylsulfanylbutanimidamide
CID 60915236
3-(2-methoxyphenyl)sulfanylbutanimidamide
CID 61291684
3-[2-(carbamoyloxymethyl)phenyl]-2-methylpropanoic acid
CID 67924023
2-methyl-3-(N-methylanilino)propanimidamide
CID 43175003
1-(benzenesulfonyl)-1-(2-methylpropyl)urea
CID 154208378
1-(3-amino-3-iminopropyl)-3-benzyl-1-(2-methylpropyl)urea
CID 107654597
benzyl carbamate;4-methylpentanoic acid
CID 144902087
methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
CID 13358917
3-(2-hydroxyphenoxy)-2-methylpropanamide
CID 43312348
[(2R)-2-phenylpropyl] carbamate
CID 175384997
3-[2-methylpropyl(propan-2-yl)amino]-3-phenylpropanimidamide
CID 55117825
CID 156791517
CID 156791517

Frequently Asked Questions

What is the IUPAC name of [2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate?
The IUPAC name of [2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate (CID 88715916) is [2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate.
What is the SMILES notation for [2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate?
The canonical SMILES for [2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate is [H]/N=C(\COC(N)=O)SSN(CC(C)C)P1(=S)Oc2ccccc2O1.
What is the InChIKey of [2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate?
The InChIKey is ANEHVNYVBRQPRU-WYMLVPIESA-N. The full InChI is InChI=1S/C13H18N3O4PS3/c1-9(2)7-16(24-23-12(14)8-18-13(15)17)21(22)19-10-5-3-4-6-11(10)20-21/h3-6,9,14H,7-8H2,1-2H3,(H2,15,17)/b14-12+.
What are the key properties of [2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate?
[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate has a molecular weight of 407.48 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate is sourced from PubChem (CID 88715916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).