1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea

C9H15N7O2 — CID 174424955

IUPAC1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea
SMILESNCc1ccc(N(N)C(N)=O)cc1N(N)C(N)=O
InChIInChI=1S/C9H15N7O2/c10-4-5-1-2-6(15(13)8(11)17)3-7(5)16(14)9(12)18/h1-3H,4,10,13-14H2,(H2,11,17)(H2,12,18)
InChIKeyYRIZCTUBPSODDL-UHFFFAOYSA-N
MW253.27 g/mol
LogP-1.34
Rot. Bonds3

About 1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea

1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea (PubChem CID 174424955) has the molecular formula C9H15N7O2 and a molecular weight of 253.27 g/mol. Its IUPAC name is 1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea.

Molecular Properties

Compound Name1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea
PubChem CID174424955
Molecular FormulaC9H15N7O2
Molecular Weight253.27 g/mol
Exact Mass253.13
IUPAC Name1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea
SMILESNCc1ccc(N(N)C(N)=O)cc1N(N)C(N)=O
InChIInChI=1S/C9H15N7O2/c10-4-5-1-2-6(15(13)8(11)17)3-7(5)16(14)9(12)18/h1-3H,4,10,13-14H2,(H2,11,17)(H2,12,18)
InChIKeyYRIZCTUBPSODDL-UHFFFAOYSA-N
XLogP-1.34
TPSA170.72 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea?
The IUPAC name of 1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea (CID 174424955) is 1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea.
What is the SMILES notation for 1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea?
The canonical SMILES for 1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea is NCc1ccc(N(N)C(N)=O)cc1N(N)C(N)=O.
What is the InChIKey of 1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea?
The InChIKey is YRIZCTUBPSODDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N7O2/c10-4-5-1-2-6(15(13)8(11)17)3-7(5)16(14)9(12)18/h1-3H,4,10,13-14H2,(H2,11,17)(H2,12,18).
What are the key properties of 1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea?
1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea has a molecular weight of 253.27 g/mol, XLogP of -1.34, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea is sourced from PubChem (CID 174424955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).