butyl N-(diaminomethylidene)carbamate

C6H13N3O2 — CID 54378308

IUPACbutyl N-(diaminomethylidene)carbamate
SMILESCCCCOC(=O)N=C(N)N
InChIInChI=1S/C6H13N3O2/c1-2-3-4-11-6(10)9-5(7)8/h2-4H2,1H3,(H4,7,8,9,10)
InChIKeyVOZYODILVITPLB-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.20
Rot. Bonds3

About butyl N-(diaminomethylidene)carbamate

butyl N-(diaminomethylidene)carbamate (PubChem CID 54378308) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is butyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Namebutyl N-(diaminomethylidene)carbamate
PubChem CID54378308
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Namebutyl N-(diaminomethylidene)carbamate
SMILESCCCCOC(=O)N=C(N)N
InChIInChI=1S/C6H13N3O2/c1-2-3-4-11-6(10)9-5(7)8/h2-4H2,1H3,(H4,7,8,9,10)
InChIKeyVOZYODILVITPLB-UHFFFAOYSA-N
XLogP0.20
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-(diaminomethylidene)carbamate?
The IUPAC name of butyl N-(diaminomethylidene)carbamate (CID 54378308) is butyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for butyl N-(diaminomethylidene)carbamate?
The canonical SMILES for butyl N-(diaminomethylidene)carbamate is CCCCOC(=O)N=C(N)N.
What is the InChIKey of butyl N-(diaminomethylidene)carbamate?
The InChIKey is VOZYODILVITPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-2-3-4-11-6(10)9-5(7)8/h2-4H2,1H3,(H4,7,8,9,10).
What are the key properties of butyl N-(diaminomethylidene)carbamate?
butyl N-(diaminomethylidene)carbamate has a molecular weight of 159.19 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 54378308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).