1-(3,5-dichlorophenyl)-3-pent-4-ynylurea

C12H12Cl2N2O — CID 103709982

IUPAC1-(3,5-dichlorophenyl)-3-pent-4-ynylurea
SMILESC#CCCCNC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H12Cl2N2O/c1-2-3-4-5-15-12(17)16-11-7-9(13)6-10(14)8-11/h1,6-8H,3-5H2,(H2,15,16,17)
InChIKeyOAFUEZIQYOTNHA-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.53
Rot. Bonds4

About 1-(3,5-dichlorophenyl)-3-pent-4-ynylurea

1-(3,5-dichlorophenyl)-3-pent-4-ynylurea (PubChem CID 103709982) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-pent-4-ynylurea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-pent-4-ynylurea
PubChem CID103709982
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-(3,5-dichlorophenyl)-3-pent-4-ynylurea
SMILESC#CCCCNC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H12Cl2N2O/c1-2-3-4-5-15-12(17)16-11-7-9(13)6-10(14)8-11/h1,6-8H,3-5H2,(H2,15,16,17)
InChIKeyOAFUEZIQYOTNHA-UHFFFAOYSA-N
XLogP3.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(3,5-dichlorophenyl)-3-pent-4-ynylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dichlorophenyl)-3-(4-hydroxybutyl)urea
CID 107143334
1-(3,4-dichlorophenyl)-3-hex-5-ynylurea
CID 103757513
3-[(3,5-dichlorophenyl)carbamoylamino]propanoic acid
CID 28511134
3-[(3,5-dichlorophenyl)carbamoylamino]propanamide
CID 56814254
1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(3,5-dichlorophenyl)urea
CID 107654487
2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid
CID 106222968
5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid
CID 106222767
1-but-3-ynyl-3-(3,5-dimethylphenyl)urea
CID 90537971
1-[2-(cyclopropylamino)ethyl]-3-(3,5-dichlorophenyl)urea
CID 107654056
2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid
CID 106222868
1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 106222794
1-[3-(4-tert-butylphenoxy)propyl]-3-(3,5-dichlorophenyl)urea
CID 108882902

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-pent-4-ynylurea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-pent-4-ynylurea (CID 103709982) is 1-(3,5-dichlorophenyl)-3-pent-4-ynylurea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-pent-4-ynylurea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-pent-4-ynylurea is C#CCCCNC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-pent-4-ynylurea?
The InChIKey is OAFUEZIQYOTNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c1-2-3-4-5-15-12(17)16-11-7-9(13)6-10(14)8-11/h1,6-8H,3-5H2,(H2,15,16,17).
What are the key properties of 1-(3,5-dichlorophenyl)-3-pent-4-ynylurea?
1-(3,5-dichlorophenyl)-3-pent-4-ynylurea has a molecular weight of 271.15 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-pent-4-ynylurea is sourced from PubChem (CID 103709982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).