1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C13H15Br2N3O2S — CID 135933860

IUPAC1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESOc1c(Br)cc(/C=N\NC(=S)NC[C@@H]2CCCO2)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)/b17-6-/t9-/m0/s1
InChIKeyKLNDKKSFSQESDF-DTCMHGMZSA-N
MW437.16 g/mol
LogP2.89
Rot. Bonds4

About 1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 135933860) has the molecular formula C13H15Br2N3O2S and a molecular weight of 437.16 g/mol. Its IUPAC name is 1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID135933860
Molecular FormulaC13H15Br2N3O2S
Molecular Weight437.16 g/mol
Exact Mass434.93
IUPAC Name1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESOc1c(Br)cc(/C=N\NC(=S)NC[C@@H]2CCCO2)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)/b17-6-/t9-/m0/s1
InChIKeyKLNDKKSFSQESDF-DTCMHGMZSA-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

1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135702262
1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135733273
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5457272
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 43012257
1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409749
1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9409736
1-[(Z)-(4-anilinophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7602035
1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3956090
1-(oxolan-2-ylmethyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 18271462
1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18272725
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135606352

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 135933860) is 1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Oc1c(Br)cc(/C=N\NC(=S)NC[C@@H]2CCCO2)cc1Br.
What is the InChIKey of 1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is KLNDKKSFSQESDF-DTCMHGMZSA-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)/b17-6-/t9-/m0/s1.
What are the key properties of 1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]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-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 135933860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).