1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

C13H15Cl2N3O2S — CID 2725291

IUPAC1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESOc1c(Cl)cc(Cl)cc1C=NNC(=S)NCC1CCCO1
InChIInChI=1S/C13H15Cl2N3O2S/c14-9-4-8(12(19)11(15)5-9)6-17-18-13(21)16-7-10-2-1-3-20-10/h4-6,10,19H,1-3,7H2,(H2,16,18,21)
InChIKeyPFCXHQPYLLAGKP-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.68
Rot. Bonds4

About 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2725291) has the molecular formula C13H15Cl2N3O2S and a molecular weight of 348.26 g/mol. Its IUPAC name is 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2725291
Molecular FormulaC13H15Cl2N3O2S
Molecular Weight348.26 g/mol
Exact Mass347.03
IUPAC Name1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESOc1c(Cl)cc(Cl)cc1C=NNC(=S)NCC1CCCO1
InChIInChI=1S/C13H15Cl2N3O2S/c14-9-4-8(12(19)11(15)5-9)6-17-18-13(21)16-7-10-2-1-3-20-10/h4-6,10,19H,1-3,7H2,(H2,16,18,21)
InChIKeyPFCXHQPYLLAGKP-UHFFFAOYSA-N
XLogP2.68
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (CID 2725291) is 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is Oc1c(Cl)cc(Cl)cc1C=NNC(=S)NCC1CCCO1.
What is the InChIKey of 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is PFCXHQPYLLAGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O2S/c14-9-4-8(12(19)11(15)5-9)6-17-18-13(21)16-7-10-2-1-3-20-10/h4-6,10,19H,1-3,7H2,(H2,16,18,21).
What are the key properties of 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 348.26 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2725291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).