1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea

C24H30Br2N6O6S2 — CID 71301002

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea
SMILESCOc1ccc(CNC(=S)NN=C(/C=N\NC(=S)NCc2ccc(OC)c(Br)c2)[C@@H](O)[C@H](O)[C@H](O)CO)cc1Br
InChIInChI=1S/C24H30Br2N6O6S2/c1-37-19-5-3-13(7-15(19)25)9-27-23(39)31-29-11-17(21(35)22(36)18(34)12-33)30-32-24(40)28-10-14-4-6-20(38-2)16(26)8-14/h3-8,11,18,21-22,33-36H,9-10,12H2,1-2H3,(H2,27,31,39)(H2,28,32,40)/b29-11-,30-17?/t18-,21-,22-/m1/s1
InChIKeyQGZCVDMPOPLLSU-JTDUMAMHSA-N
MW722.48 g/mol
LogP1.27
Rot. Bonds13

About 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea

1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea (PubChem CID 71301002) has the molecular formula C24H30Br2N6O6S2 and a molecular weight of 722.48 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea
PubChem CID71301002
Molecular FormulaC24H30Br2N6O6S2
Molecular Weight722.48 g/mol
Exact Mass720.00
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea
SMILESCOc1ccc(CNC(=S)NN=C(/C=N\NC(=S)NCc2ccc(OC)c(Br)c2)[C@@H](O)[C@H](O)[C@H](O)CO)cc1Br
InChIInChI=1S/C24H30Br2N6O6S2/c1-37-19-5-3-13(7-15(19)25)9-27-23(39)31-29-11-17(21(35)22(36)18(34)12-33)30-32-24(40)28-10-14-4-6-20(38-2)16(26)8-14/h3-8,11,18,21-22,33-36H,9-10,12H2,1-2H3,(H2,27,31,39)(H2,28,32,40)/b29-11-,30-17?/t18-,21-,22-/m1/s1
InChIKeyQGZCVDMPOPLLSU-JTDUMAMHSA-N
XLogP1.27
TPSA172.22 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.48
LogP ≤ 51.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea (CID 71301002) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea is COc1ccc(CNC(=S)NN=C(/C=N\NC(=S)NCc2ccc(OC)c(Br)c2)[C@@H](O)[C@H](O)[C@H](O)CO)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea?
The InChIKey is QGZCVDMPOPLLSU-JTDUMAMHSA-N. The full InChI is InChI=1S/C24H30Br2N6O6S2/c1-37-19-5-3-13(7-15(19)25)9-27-23(39)31-29-11-17(21(35)22(36)18(34)12-33)30-32-24(40)28-10-14-4-6-20(38-2)16(26)8-14/h3-8,11,18,21-22,33-36H,9-10,12H2,1-2H3,(H2,27,31,39)(H2,28,32,40)/b29-11-,30-17?/t18-,21-,22-/m1/s1.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea?
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea has a molecular weight of 722.48 g/mol, XLogP of 1.27, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea is sourced from PubChem (CID 71301002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).