1-(2,4-dichlorophenyl)-3-(3-hydroxypropylamino)thiourea

C10H13Cl2N3OS — CID 2805677

IUPAC1-(2,4-dichlorophenyl)-3-(3-hydroxypropylamino)thiourea
SMILESOCCCNNC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H13Cl2N3OS/c11-7-2-3-9(8(12)6-7)14-10(17)15-13-4-1-5-16/h2-3,6,13,16H,1,4-5H2,(H2,14,15,17)
InChIKeyOVMAQYJOARNHKD-UHFFFAOYSA-N
MW294.21 g/mol
LogP2.17
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-3-(3-hydroxypropylamino)thiourea

1-(2,4-dichlorophenyl)-3-(3-hydroxypropylamino)thiourea (PubChem CID 2805677) has the molecular formula C10H13Cl2N3OS and a molecular weight of 294.21 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(3-hydroxypropylamino)thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(3-hydroxypropylamino)thiourea
PubChem CID2805677
Molecular FormulaC10H13Cl2N3OS
Molecular Weight294.21 g/mol
Exact Mass293.02
IUPAC Name1-(2,4-dichlorophenyl)-3-(3-hydroxypropylamino)thiourea
SMILESOCCCNNC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H13Cl2N3OS/c11-7-2-3-9(8(12)6-7)14-10(17)15-13-4-1-5-16/h2-3,6,13,16H,1,4-5H2,(H2,14,15,17)
InChIKeyOVMAQYJOARNHKD-UHFFFAOYSA-N
XLogP2.17
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(3-hydroxypropylamino)thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(3-hydroxypropylamino)thiourea (CID 2805677) is 1-(2,4-dichlorophenyl)-3-(3-hydroxypropylamino)thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(3-hydroxypropylamino)thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(3-hydroxypropylamino)thiourea is OCCCNNC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(3-hydroxypropylamino)thiourea?
The InChIKey is OVMAQYJOARNHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2N3OS/c11-7-2-3-9(8(12)6-7)14-10(17)15-13-4-1-5-16/h2-3,6,13,16H,1,4-5H2,(H2,14,15,17).
What are the key properties of 1-(2,4-dichlorophenyl)-3-(3-hydroxypropylamino)thiourea?
1-(2,4-dichlorophenyl)-3-(3-hydroxypropylamino)thiourea has a molecular weight of 294.21 g/mol, XLogP of 2.17, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(3-hydroxypropylamino)thiourea is sourced from PubChem (CID 2805677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).