1-[bis(2-chloroethyl)amino]-3-phenylurea

C11H15Cl2N3O — CID 3060789

IUPAC1-[bis(2-chloroethyl)amino]-3-phenylurea
SMILESO=C(Nc1ccccc1)NN(CCCl)CCCl
InChIInChI=1S/C11H15Cl2N3O/c12-6-8-16(9-7-13)15-11(17)14-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17)
InChIKeyFJSHATNAXIONTN-UHFFFAOYSA-N
MW276.17 g/mol
LogP2.50
Rot. Bonds6

About 1-[bis(2-chloroethyl)amino]-3-phenylurea

1-[bis(2-chloroethyl)amino]-3-phenylurea (PubChem CID 3060789) has the molecular formula C11H15Cl2N3O and a molecular weight of 276.17 g/mol. Its IUPAC name is 1-[bis(2-chloroethyl)amino]-3-phenylurea.

Molecular Properties

Compound Name1-[bis(2-chloroethyl)amino]-3-phenylurea
PubChem CID3060789
Molecular FormulaC11H15Cl2N3O
Molecular Weight276.17 g/mol
Exact Mass275.06
IUPAC Name1-[bis(2-chloroethyl)amino]-3-phenylurea
SMILESO=C(Nc1ccccc1)NN(CCCl)CCCl
InChIInChI=1S/C11H15Cl2N3O/c12-6-8-16(9-7-13)15-11(17)14-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17)
InChIKeyFJSHATNAXIONTN-UHFFFAOYSA-N
XLogP2.50
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[bis(2-chloroethyl)amino]-3-phenylurea?
The IUPAC name of 1-[bis(2-chloroethyl)amino]-3-phenylurea (CID 3060789) is 1-[bis(2-chloroethyl)amino]-3-phenylurea.
What is the SMILES notation for 1-[bis(2-chloroethyl)amino]-3-phenylurea?
The canonical SMILES for 1-[bis(2-chloroethyl)amino]-3-phenylurea is O=C(Nc1ccccc1)NN(CCCl)CCCl.
What is the InChIKey of 1-[bis(2-chloroethyl)amino]-3-phenylurea?
The InChIKey is FJSHATNAXIONTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2N3O/c12-6-8-16(9-7-13)15-11(17)14-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17).
What are the key properties of 1-[bis(2-chloroethyl)amino]-3-phenylurea?
1-[bis(2-chloroethyl)amino]-3-phenylurea has a molecular weight of 276.17 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-chloroethyl)amino]-3-phenylurea is sourced from PubChem (CID 3060789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).