1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

C13H15Br2N3O2S — CID 2725321

IUPAC1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESOc1c(Br)cc(C=NNC(=S)NCC2CCCO2)cc1Br
InChIInChI=1S/C13H15Br2N3O2S/c14-10-4-8(5-11(15)12(10)19)6-17-18-13(21)16-7-9-2-1-3-20-9/h4-6,9,19H,1-3,7H2,(H2,16,18,21)
InChIKeyKLNDKKSFSQESDF-UHFFFAOYSA-N
MW437.16 g/mol
LogP2.89
Rot. Bonds4

About 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2725321) has the molecular formula C13H15Br2N3O2S and a molecular weight of 437.16 g/mol. Its IUPAC name is 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2725321
Molecular FormulaC13H15Br2N3O2S
Molecular Weight437.16 g/mol
Exact Mass434.93
IUPAC Name1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESOc1c(Br)cc(C=NNC(=S)NCC2CCCO2)cc1Br
InChIInChI=1S/C13H15Br2N3O2S/c14-10-4-8(5-11(15)12(10)19)6-17-18-13(21)16-7-9-2-1-3-20-9/h4-6,9,19H,1-3,7H2,(H2,16,18,21)
InChIKeyKLNDKKSFSQESDF-UHFFFAOYSA-N
XLogP2.89
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.16
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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'}

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Related Compounds

CID 135472968
CID 135472968
CID 135472967
CID 135472967
CID 135501957
CID 135501957
CID 2725311
CID 2725311
CID 135933859
CID 135933859
CID 4336181
CID 4336181
CID 2789866
CID 2789866
CID 2803753
CID 2803753
CID 3423485
CID 3423485
CID 3677840
CID 3677840
CID 3957582
CID 3957582
CID 4117183
CID 4117183

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (CID 2725321) is 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is Oc1c(Br)cc(C=NNC(=S)NCC2CCCO2)cc1Br.
What is the InChIKey of 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is KLNDKKSFSQESDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3O2S/c14-10-4-8(5-11(15)12(10)19)6-17-18-13(21)16-7-9-2-1-3-20-9/h4-6,9,19H,1-3,7H2,(H2,16,18,21).
What are the key properties of 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 437.16 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2725321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).