1-amino-1-[2-[amino(carbamoyl)amino]-3-chlorophenyl]urea

C8H11ClN6O2 — CID 174516261

IUPAC1-amino-1-[2-[amino(carbamoyl)amino]-3-chlorophenyl]urea
SMILESNC(=O)N(N)c1cccc(Cl)c1N(N)C(N)=O
InChIInChI=1S/C8H11ClN6O2/c9-4-2-1-3-5(14(12)7(10)16)6(4)15(13)8(11)17/h1-3H,12-13H2,(H2,10,16)(H2,11,17)
InChIKeyFUMGZCZPHCBZEY-UHFFFAOYSA-N
MW258.67 g/mol
LogP-0.14
Rot. Bonds2

About 1-amino-1-[2-[amino(carbamoyl)amino]-3-chlorophenyl]urea

1-amino-1-[2-[amino(carbamoyl)amino]-3-chlorophenyl]urea (PubChem CID 174516261) has the molecular formula C8H11ClN6O2 and a molecular weight of 258.67 g/mol. Its IUPAC name is 1-amino-1-[2-[amino(carbamoyl)amino]-3-chlorophenyl]urea.

Molecular Properties

Compound Name1-amino-1-[2-[amino(carbamoyl)amino]-3-chlorophenyl]urea
PubChem CID174516261
Molecular FormulaC8H11ClN6O2
Molecular Weight258.67 g/mol
Exact Mass258.06
IUPAC Name1-amino-1-[2-[amino(carbamoyl)amino]-3-chlorophenyl]urea
SMILESNC(=O)N(N)c1cccc(Cl)c1N(N)C(N)=O
InChIInChI=1S/C8H11ClN6O2/c9-4-2-1-3-5(14(12)7(10)16)6(4)15(13)8(11)17/h1-3H,12-13H2,(H2,10,16)(H2,11,17)
InChIKeyFUMGZCZPHCBZEY-UHFFFAOYSA-N
XLogP-0.14
TPSA144.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.67
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[2-[amino(carbamoyl)amino]-3-chlorophenyl]urea?
The IUPAC name of 1-amino-1-[2-[amino(carbamoyl)amino]-3-chlorophenyl]urea (CID 174516261) is 1-amino-1-[2-[amino(carbamoyl)amino]-3-chlorophenyl]urea.
What is the SMILES notation for 1-amino-1-[2-[amino(carbamoyl)amino]-3-chlorophenyl]urea?
The canonical SMILES for 1-amino-1-[2-[amino(carbamoyl)amino]-3-chlorophenyl]urea is NC(=O)N(N)c1cccc(Cl)c1N(N)C(N)=O.
What is the InChIKey of 1-amino-1-[2-[amino(carbamoyl)amino]-3-chlorophenyl]urea?
The InChIKey is FUMGZCZPHCBZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN6O2/c9-4-2-1-3-5(14(12)7(10)16)6(4)15(13)8(11)17/h1-3H,12-13H2,(H2,10,16)(H2,11,17).
What are the key properties of 1-amino-1-[2-[amino(carbamoyl)amino]-3-chlorophenyl]urea?
1-amino-1-[2-[amino(carbamoyl)amino]-3-chlorophenyl]urea has a molecular weight of 258.67 g/mol, XLogP of -0.14, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[2-[amino(carbamoyl)amino]-3-chlorophenyl]urea is sourced from PubChem (CID 174516261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).