1-(diaminomethylidene)-3-(1-pyrrolidin-1-ylethyl)urea

C8H17N5O — CID 146032720

IUPAC1-(diaminomethylidene)-3-(1-pyrrolidin-1-ylethyl)urea
SMILESCC(NC(=O)N=C(N)N)N1CCCC1
InChIInChI=1S/C8H17N5O/c1-6(13-4-2-3-5-13)11-8(14)12-7(9)10/h6H,2-5H2,1H3,(H5,9,10,11,12,14)
InChIKeyPFSKWLYFUWTUGI-UHFFFAOYSA-N
MW199.26 g/mol
LogP-0.59
Rot. Bonds2

About 1-(diaminomethylidene)-3-(1-pyrrolidin-1-ylethyl)urea

1-(diaminomethylidene)-3-(1-pyrrolidin-1-ylethyl)urea (PubChem CID 146032720) has the molecular formula C8H17N5O and a molecular weight of 199.26 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-(1-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-(1-pyrrolidin-1-ylethyl)urea
PubChem CID146032720
Molecular FormulaC8H17N5O
Molecular Weight199.26 g/mol
Exact Mass199.14
IUPAC Name1-(diaminomethylidene)-3-(1-pyrrolidin-1-ylethyl)urea
SMILESCC(NC(=O)N=C(N)N)N1CCCC1
InChIInChI=1S/C8H17N5O/c1-6(13-4-2-3-5-13)11-8(14)12-7(9)10/h6H,2-5H2,1H3,(H5,9,10,11,12,14)
InChIKeyPFSKWLYFUWTUGI-UHFFFAOYSA-N
XLogP-0.59
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1-(diaminomethylidene)-3-(1-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-(diaminomethylidene)-3-(1-pyrrolidin-1-ylethyl)urea (CID 146032720) is 1-(diaminomethylidene)-3-(1-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-(1-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-(diaminomethylidene)-3-(1-pyrrolidin-1-ylethyl)urea is CC(NC(=O)N=C(N)N)N1CCCC1.
What is the InChIKey of 1-(diaminomethylidene)-3-(1-pyrrolidin-1-ylethyl)urea?
The InChIKey is PFSKWLYFUWTUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O/c1-6(13-4-2-3-5-13)11-8(14)12-7(9)10/h6H,2-5H2,1H3,(H5,9,10,11,12,14).
What are the key properties of 1-(diaminomethylidene)-3-(1-pyrrolidin-1-ylethyl)urea?
1-(diaminomethylidene)-3-(1-pyrrolidin-1-ylethyl)urea has a molecular weight of 199.26 g/mol, XLogP of -0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-(1-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 146032720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).