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

C13H14Cl2N2O — CID 103757513

IUPAC1-(3,4-dichlorophenyl)-3-hex-5-ynylurea
SMILESC#CCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2N2O/c1-2-3-4-5-8-16-13(18)17-10-6-7-11(14)12(15)9-10/h1,6-7,9H,3-5,8H2,(H2,16,17,18)
InChIKeyPMNBTQOFZLSJAC-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.92
Rot. Bonds5

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

1-(3,4-dichlorophenyl)-3-hex-5-ynylurea (PubChem CID 103757513) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-hex-5-ynylurea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-hex-5-ynylurea
PubChem CID103757513
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name1-(3,4-dichlorophenyl)-3-hex-5-ynylurea
SMILESC#CCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2N2O/c1-2-3-4-5-8-16-13(18)17-10-6-7-11(14)12(15)9-10/h1,6-7,9H,3-5,8H2,(H2,16,17,18)
InChIKeyPMNBTQOFZLSJAC-UHFFFAOYSA-N
XLogP3.92
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.92
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'}

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Related Compounds

1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
1-(3,5-dichlorophenyl)-3-pent-4-ynylurea
CID 103709982
4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid
CID 106216056
1-(3,4-dichlorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 5202458
2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid
CID 106222968
methyl 3-[(3,4-dichlorophenyl)carbamoylamino]propanoate
CID 3810392
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dichlorophenyl)urea
CID 17466807
1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea
CID 61127485
1-(3,4-dichlorophenyl)-3-(3,3-diphenylpropyl)urea
CID 3334285
3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide
CID 103758152

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-hex-5-ynylurea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-hex-5-ynylurea (CID 103757513) is 1-(3,4-dichlorophenyl)-3-hex-5-ynylurea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-hex-5-ynylurea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-hex-5-ynylurea is C#CCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-hex-5-ynylurea?
The InChIKey is PMNBTQOFZLSJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c1-2-3-4-5-8-16-13(18)17-10-6-7-11(14)12(15)9-10/h1,6-7,9H,3-5,8H2,(H2,16,17,18).
What are the key properties of 1-(3,4-dichlorophenyl)-3-hex-5-ynylurea?
1-(3,4-dichlorophenyl)-3-hex-5-ynylurea has a molecular weight of 285.17 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-hex-5-ynylurea is sourced from PubChem (CID 103757513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).