(3,5-dichlorophenyl)methyl-[3-(thiophen-3-ylcarbamoylamino)propyl]azanium

C15H18Cl2N3OS+ — CID 117071918

IUPAC(3,5-dichlorophenyl)methyl-[3-(thiophen-3-ylcarbamoylamino)propyl]azanium
SMILESO=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccsc1
InChIInChI=1S/C15H17Cl2N3OS/c16-12-6-11(7-13(17)8-12)9-18-3-1-4-19-15(21)20-14-2-5-22-10-14/h2,5-8,10,18H,1,3-4,9H2,(H2,19,20,21)/p+1
InChIKeyDGBJLEREWKGWML-UHFFFAOYSA-O
MW359.30 g/mol
LogP3.33
Rot. Bonds7

About (3,5-dichlorophenyl)methyl-[3-(thiophen-3-ylcarbamoylamino)propyl]azanium

(3,5-dichlorophenyl)methyl-[3-(thiophen-3-ylcarbamoylamino)propyl]azanium (PubChem CID 117071918) has the molecular formula C15H18Cl2N3OS+ and a molecular weight of 359.30 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl-[3-(thiophen-3-ylcarbamoylamino)propyl]azanium.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl-[3-(thiophen-3-ylcarbamoylamino)propyl]azanium
PubChem CID117071918
Molecular FormulaC15H18Cl2N3OS+
Molecular Weight359.30 g/mol
Exact Mass358.05
IUPAC Name(3,5-dichlorophenyl)methyl-[3-(thiophen-3-ylcarbamoylamino)propyl]azanium
SMILESO=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccsc1
InChIInChI=1S/C15H17Cl2N3OS/c16-12-6-11(7-13(17)8-12)9-18-3-1-4-19-15(21)20-14-2-5-22-10-14/h2,5-8,10,18H,1,3-4,9H2,(H2,19,20,21)/p+1
InChIKeyDGBJLEREWKGWML-UHFFFAOYSA-O
XLogP3.33
TPSA57.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Thiophen-3-Ylurea
CID 60195274
1-[3-[(3,5-Dichlorophenyl)methylamino]propyl]-3-thiophen-2-ylurea
CID 60195365
1-[(3-Chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea
CID 2739214
1-(3-Chlorophenyl)-3-[(3-chlorothiophen-2-yl)methyl]urea
CID 2808135
3-(3-Chlorophenyl)-1-(4-methylphenyl)-1-(thiophen-2-ylmethyl)urea
CID 16015958
1-(5-Chloro-2-methylphenyl)-3-propyl-3-[(thiophen-2-YL)methyl]urea
CID 16016718
Cyto4F2
CID 5714463
1-(5-Chloro-2-fluorophenyl)-3-(2-thiophen-3-ylethenyl)urea
CID 2808817
1-[4-Chloro-2-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea
CID 3733922
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea
CID 3834642
3-(3-Chloro-2-methylphenyl)-1-(3,3-dimethylbutyl)-1-(thiophen-2-ylmethyl)urea
CID 44314959
1-(4-Chlorophenyl)-3-(2-(thiophen-3-yl)ethyl)urea
CID 49694911

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl-[3-(thiophen-3-ylcarbamoylamino)propyl]azanium?
The IUPAC name of (3,5-dichlorophenyl)methyl-[3-(thiophen-3-ylcarbamoylamino)propyl]azanium (CID 117071918) is (3,5-dichlorophenyl)methyl-[3-(thiophen-3-ylcarbamoylamino)propyl]azanium.
What is the SMILES notation for (3,5-dichlorophenyl)methyl-[3-(thiophen-3-ylcarbamoylamino)propyl]azanium?
The canonical SMILES for (3,5-dichlorophenyl)methyl-[3-(thiophen-3-ylcarbamoylamino)propyl]azanium is O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccsc1.
What is the InChIKey of (3,5-dichlorophenyl)methyl-[3-(thiophen-3-ylcarbamoylamino)propyl]azanium?
The InChIKey is DGBJLEREWKGWML-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17Cl2N3OS/c16-12-6-11(7-13(17)8-12)9-18-3-1-4-19-15(21)20-14-2-5-22-10-14/h2,5-8,10,18H,1,3-4,9H2,(H2,19,20,21)/p+1.
What are the key properties of (3,5-dichlorophenyl)methyl-[3-(thiophen-3-ylcarbamoylamino)propyl]azanium?
(3,5-dichlorophenyl)methyl-[3-(thiophen-3-ylcarbamoylamino)propyl]azanium has a molecular weight of 359.30 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl-[3-(thiophen-3-ylcarbamoylamino)propyl]azanium is sourced from PubChem (CID 117071918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).