methyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate

C7H15N3O4S2 — CID 114463668

IUPACmethyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N(CC(N)=S)C(C)C
InChIInChI=1S/C7H15N3O4S2/c1-5(2)10(4-6(8)15)16(12,13)9-7(11)14-3/h5H,4H2,1-3H3,(H2,8,15)(H,9,11)
InChIKeyHLEZULSPDKYEFH-UHFFFAOYSA-N
MW269.35 g/mol
LogP-0.42
Rot. Bonds5

About methyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate

methyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate (PubChem CID 114463668) has the molecular formula C7H15N3O4S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is methyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate
PubChem CID114463668
Molecular FormulaC7H15N3O4S2
Molecular Weight269.35 g/mol
Exact Mass269.05
IUPAC Namemethyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N(CC(N)=S)C(C)C
InChIInChI=1S/C7H15N3O4S2/c1-5(2)10(4-6(8)15)16(12,13)9-7(11)14-3/h5H,4H2,1-3H3,(H2,8,15)(H,9,11)
InChIKeyHLEZULSPDKYEFH-UHFFFAOYSA-N
XLogP-0.42
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-[(2-amino-2-iminoethyl)-propan-2-ylsulfamoyl]carbamate
CID 114467537
methyl N-[2-chloropropyl(methyl)sulfamoyl]carbamate
CID 114466253
3-[propan-2-yl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid
CID 114462208
methyl N-[methoxy(methyl)sulfamoyl]carbamate
CID 114463076
methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate
CID 114463509
methyl 2-[propan-2-yl(sulfamoyl)amino]acetate
CID 61074091
methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate
CID 114461600
methyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate
CID 79624202
propan-2-yl N-[3-bromopropyl(propan-2-yl)sulfamoyl]carbamate
CID 114466588
2-[carboxymethyl(propan-2-yloxycarbonylsulfamoyl)amino]acetic acid
CID 114462664
methyl N-[2-hydroxyethyl(methyl)sulfamoyl]carbamate
CID 114464124
ethyl 2-[propan-2-yl(propan-2-ylsulfamoyl)amino]acetate
CID 115969655

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate?
The IUPAC name of methyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate (CID 114463668) is methyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate.
What is the SMILES notation for methyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate?
The canonical SMILES for methyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate is COC(=O)NS(=O)(=O)N(CC(N)=S)C(C)C.
What is the InChIKey of methyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate?
The InChIKey is HLEZULSPDKYEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O4S2/c1-5(2)10(4-6(8)15)16(12,13)9-7(11)14-3/h5H,4H2,1-3H3,(H2,8,15)(H,9,11).
What are the key properties of methyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate?
methyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate has a molecular weight of 269.35 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate is sourced from PubChem (CID 114463668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).