methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate

C11H15N3O4S2 — CID 114463509

IUPACmethyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N(CCC(N)=S)c1ccccc1
InChIInChI=1S/C11H15N3O4S2/c1-18-11(15)13-20(16,17)14(8-7-10(12)19)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,12,19)(H,13,15)
InChIKeyKHGGJSYOGXWMLG-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.77
Rot. Bonds6

About methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate

methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate (PubChem CID 114463509) has the molecular formula C11H15N3O4S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate
PubChem CID114463509
Molecular FormulaC11H15N3O4S2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Namemethyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N(CCC(N)=S)c1ccccc1
InChIInChI=1S/C11H15N3O4S2/c1-18-11(15)13-20(16,17)14(8-7-10(12)19)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,12,19)(H,13,15)
InChIKeyKHGGJSYOGXWMLG-UHFFFAOYSA-N
XLogP0.77
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.77
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

methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate
CID 114465885
4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid
CID 114462201
methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate
CID 61458508
3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide
CID 29036187
N-(3-amino-3-sulfanylidenepropyl)-3-methoxy-N-phenylpropanamide
CID 62590595
3-[N-(cyclopropylmethylsulfonyl)anilino]propanethioamide
CID 64987930
methyl N-[(2-aminophenyl)-(2-hydroxyethyl)sulfamoyl]carbamate
CID 114461612
2-[2-amino-N-(methoxycarbonylsulfamoyl)anilino]acetic acid
CID 114461718
3-[N-(1H-pyrazol-4-ylsulfonyl)anilino]propanethioamide
CID 60916237
ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate
CID 24702026
3-amino-N-methyl-N-phenyl-3-sulfanylidenepropanamide
CID 28942333
2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide
CID 61487413

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate?
The IUPAC name of methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate (CID 114463509) is methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate.
What is the SMILES notation for methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate?
The canonical SMILES for methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate is COC(=O)NS(=O)(=O)N(CCC(N)=S)c1ccccc1.
What is the InChIKey of methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate?
The InChIKey is KHGGJSYOGXWMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S2/c1-18-11(15)13-20(16,17)14(8-7-10(12)19)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,12,19)(H,13,15).
What are the key properties of methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate?
methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate has a molecular weight of 317.39 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate is sourced from PubChem (CID 114463509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).