tert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate

C12H24N4O3S — CID 91029030

IUPACtert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate
SMILESCN(C)C=NC(=O)N(S)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H24N4O3S/c1-12(2,3)19-11(18)13-7-6-8-16(20)10(17)14-9-15(4)5/h9,20H,6-8H2,1-5H3,(H,13,18)
InChIKeyKVYBIFRVOMHLDF-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.76
Rot. Bonds5

About tert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate

tert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate (PubChem CID 91029030) has the molecular formula C12H24N4O3S and a molecular weight of 304.42 g/mol. Its IUPAC name is tert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate
PubChem CID91029030
Molecular FormulaC12H24N4O3S
Molecular Weight304.42 g/mol
Exact Mass304.16
IUPAC Nametert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate
SMILESCN(C)C=NC(=O)N(S)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H24N4O3S/c1-12(2,3)19-11(18)13-7-6-8-16(20)10(17)14-9-15(4)5/h9,20H,6-8H2,1-5H3,(H,13,18)
InChIKeyKVYBIFRVOMHLDF-UHFFFAOYSA-N
XLogP1.76
TPSA74.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate (CID 91029030) is tert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate is CN(C)C=NC(=O)N(S)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate?
The InChIKey is KVYBIFRVOMHLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O3S/c1-12(2,3)19-11(18)13-7-6-8-16(20)10(17)14-9-15(4)5/h9,20H,6-8H2,1-5H3,(H,13,18).
What are the key properties of tert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate?
tert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate has a molecular weight of 304.42 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate is sourced from PubChem (CID 91029030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).