[bis(chloromethyl)amino]urea

C3H7Cl2N3O — CID 21153845

IUPAC[bis(chloromethyl)amino]urea
SMILESNC(=O)NN(CCl)CCl
InChIInChI=1S/C3H7Cl2N3O/c4-1-8(2-5)7-3(6)9/h1-2H2,(H3,6,7,9)
InChIKeyXTADLCFKJOSXLL-UHFFFAOYSA-N
MW172.01 g/mol
LogP0.26
Rot. Bonds3

About [bis(chloromethyl)amino]urea

[bis(chloromethyl)amino]urea (PubChem CID 21153845) has the molecular formula C3H7Cl2N3O and a molecular weight of 172.01 g/mol. Its IUPAC name is [bis(chloromethyl)amino]urea.

Molecular Properties

Compound Name[bis(chloromethyl)amino]urea
PubChem CID21153845
Molecular FormulaC3H7Cl2N3O
Molecular Weight172.01 g/mol
Exact Mass171.00
IUPAC Name[bis(chloromethyl)amino]urea
SMILESNC(=O)NN(CCl)CCl
InChIInChI=1S/C3H7Cl2N3O/c4-1-8(2-5)7-3(6)9/h1-2H2,(H3,6,7,9)
InChIKeyXTADLCFKJOSXLL-UHFFFAOYSA-N
XLogP0.26
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.01
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(carbamoylamino)-prop-2-enylamino]acetic acid
CID 173292700
dichloromethane;methanesulfonic acid
CID 22465915
3-chloropropylurea
CID 6421120
CID 174050071
CID 174050071
N-[(carbamoylamino)methyl]-2-chloroacetamide
CID 175324438
N-carbamoyl-2-(dichloroamino)acetamide
CID 87747728
carbamic acid;2-chloroacetamide
CID 87428505
sodium;2-chloroacetamide;hydride
CID 175092720
propanediamide
CID 7911
[3-[(carbamoylamino)-hydroxyamino]-2-oxopropyl]-trihydroxyphosphanium
CID 57206275
2-hydroxyethylurea;iron
CID 174789558
hydroxyurea;sulfuric acid
CID 170163620

Frequently Asked Questions

What is the IUPAC name of [bis(chloromethyl)amino]urea?
The IUPAC name of [bis(chloromethyl)amino]urea (CID 21153845) is [bis(chloromethyl)amino]urea.
What is the SMILES notation for [bis(chloromethyl)amino]urea?
The canonical SMILES for [bis(chloromethyl)amino]urea is NC(=O)NN(CCl)CCl.
What is the InChIKey of [bis(chloromethyl)amino]urea?
The InChIKey is XTADLCFKJOSXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7Cl2N3O/c4-1-8(2-5)7-3(6)9/h1-2H2,(H3,6,7,9).
What are the key properties of [bis(chloromethyl)amino]urea?
[bis(chloromethyl)amino]urea has a molecular weight of 172.01 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(chloromethyl)amino]urea is sourced from PubChem (CID 21153845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).