1-(diaminomethylidene)-3-[(2S)-2,3-dihydroxypropyl]urea

C5H12N4O3 — CID 44560958

IUPAC1-(diaminomethylidene)-3-[(2S)-2,3-dihydroxypropyl]urea
SMILESNC(N)=NC(=O)NC[C@H](O)CO
InChIInChI=1S/C5H12N4O3/c6-4(7)9-5(12)8-1-3(11)2-10/h3,10-11H,1-2H2,(H5,6,7,8,9,12)/t3-/m0/s1
InChIKeyWPWWGHQLFQQZHT-VKHMYHEASA-N
MW176.18 g/mol
LogP-2.68
Rot. Bonds3

About 1-(diaminomethylidene)-3-[(2S)-2,3-dihydroxypropyl]urea

1-(diaminomethylidene)-3-[(2S)-2,3-dihydroxypropyl]urea (PubChem CID 44560958) has the molecular formula C5H12N4O3 and a molecular weight of 176.18 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[(2S)-2,3-dihydroxypropyl]urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-[(2S)-2,3-dihydroxypropyl]urea
PubChem CID44560958
Molecular FormulaC5H12N4O3
Molecular Weight176.18 g/mol
Exact Mass176.09
IUPAC Name1-(diaminomethylidene)-3-[(2S)-2,3-dihydroxypropyl]urea
SMILESNC(N)=NC(=O)NC[C@H](O)CO
InChIInChI=1S/C5H12N4O3/c6-4(7)9-5(12)8-1-3(11)2-10/h3,10-11H,1-2H2,(H5,6,7,8,9,12)/t3-/m0/s1
InChIKeyWPWWGHQLFQQZHT-VKHMYHEASA-N
XLogP-2.68
TPSA133.96 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 5-2.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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-[(2S)-2,3-dihydroxypropyl]urea?
The IUPAC name of 1-(diaminomethylidene)-3-[(2S)-2,3-dihydroxypropyl]urea (CID 44560958) is 1-(diaminomethylidene)-3-[(2S)-2,3-dihydroxypropyl]urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-[(2S)-2,3-dihydroxypropyl]urea?
The canonical SMILES for 1-(diaminomethylidene)-3-[(2S)-2,3-dihydroxypropyl]urea is NC(N)=NC(=O)NC[C@H](O)CO.
What is the InChIKey of 1-(diaminomethylidene)-3-[(2S)-2,3-dihydroxypropyl]urea?
The InChIKey is WPWWGHQLFQQZHT-VKHMYHEASA-N. The full InChI is InChI=1S/C5H12N4O3/c6-4(7)9-5(12)8-1-3(11)2-10/h3,10-11H,1-2H2,(H5,6,7,8,9,12)/t3-/m0/s1.
What are the key properties of 1-(diaminomethylidene)-3-[(2S)-2,3-dihydroxypropyl]urea?
1-(diaminomethylidene)-3-[(2S)-2,3-dihydroxypropyl]urea has a molecular weight of 176.18 g/mol, XLogP of -2.68, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-[(2S)-2,3-dihydroxypropyl]urea is sourced from PubChem (CID 44560958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).