[[(Z)-[6-[(8E)-8-[(2-carbamothioylhydrazinyl)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,7-dihydroxy-5-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]thiourea

C32H36N6O6S2 — CID 6412181

IUPAC[[(Z)-[6-[(8E)-8-[(2-carbamothioylhydrazinyl)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,7-dihydroxy-5-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]thiourea
SMILESCc1cc2c(c(O)c1-c1c(O)cc3c(c1C)C(C(C)C)=C(O)C(=O)/C3=C\NNC(N)=S)/C(=C\NNC(N)=S)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C32H36N6O6S2/c1-11(2)20-16-7-13(5)22(28(42)25(16)18(27(41)29(20)43)10-36-38-32(34)46)24-14(6)23-15(8-19(24)39)17(9-35-37-31(33)45)26(40)30(44)21(23)12(3)4/h7-12,35-36,39,42-44H,1-6H3,(H3,33,37,45)(H3,34,38,46)/b17-9-,18-10+
InChIKeyFMQJXHBAGGNNGH-BUOZRGFLSA-N
MW664.81 g/mol
LogP3.75
Rot. Bonds7

About [[(Z)-[6-[(8E)-8-[(2-carbamothioylhydrazinyl)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,7-dihydroxy-5-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]thiourea

[[(Z)-[6-[(8E)-8-[(2-carbamothioylhydrazinyl)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,7-dihydroxy-5-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]thiourea (PubChem CID 6412181) has the molecular formula C32H36N6O6S2 and a molecular weight of 664.81 g/mol. Its IUPAC name is [[(Z)-[6-[(8E)-8-[(2-carbamothioylhydrazinyl)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,7-dihydroxy-5-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]thiourea.

Molecular Properties

Compound Name[[(Z)-[6-[(8E)-8-[(2-carbamothioylhydrazinyl)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,7-dihydroxy-5-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]thiourea
PubChem CID6412181
Molecular FormulaC32H36N6O6S2
Molecular Weight664.81 g/mol
Exact Mass664.21
IUPAC Name[[(Z)-[6-[(8E)-8-[(2-carbamothioylhydrazinyl)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,7-dihydroxy-5-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]thiourea
SMILESCc1cc2c(c(O)c1-c1c(O)cc3c(c1C)C(C(C)C)=C(O)C(=O)/C3=C\NNC(N)=S)/C(=C\NNC(N)=S)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C32H36N6O6S2/c1-11(2)20-16-7-13(5)22(28(42)25(16)18(27(41)29(20)43)10-36-38-32(34)46)24-14(6)23-15(8-19(24)39)17(9-35-37-31(33)45)26(40)30(44)21(23)12(3)4/h7-12,35-36,39,42-44H,1-6H3,(H3,33,37,45)(H3,34,38,46)/b17-9-,18-10+
InChIKeyFMQJXHBAGGNNGH-BUOZRGFLSA-N
XLogP3.75
TPSA215.22 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 53.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 [[(Z)-[6-[(8E)-8-[(2-carbamothioylhydrazinyl)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,7-dihydroxy-5-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]thiourea?
The IUPAC name of [[(Z)-[6-[(8E)-8-[(2-carbamothioylhydrazinyl)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,7-dihydroxy-5-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]thiourea (CID 6412181) is [[(Z)-[6-[(8E)-8-[(2-carbamothioylhydrazinyl)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,7-dihydroxy-5-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]thiourea.
What is the SMILES notation for [[(Z)-[6-[(8E)-8-[(2-carbamothioylhydrazinyl)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,7-dihydroxy-5-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]thiourea?
The canonical SMILES for [[(Z)-[6-[(8E)-8-[(2-carbamothioylhydrazinyl)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,7-dihydroxy-5-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]thiourea is Cc1cc2c(c(O)c1-c1c(O)cc3c(c1C)C(C(C)C)=C(O)C(=O)/C3=C\NNC(N)=S)/C(=C\NNC(N)=S)C(=O)C(O)=C2C(C)C.
What is the InChIKey of [[(Z)-[6-[(8E)-8-[(2-carbamothioylhydrazinyl)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,7-dihydroxy-5-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]thiourea?
The InChIKey is FMQJXHBAGGNNGH-BUOZRGFLSA-N. The full InChI is InChI=1S/C32H36N6O6S2/c1-11(2)20-16-7-13(5)22(28(42)25(16)18(27(41)29(20)43)10-36-38-32(34)46)24-14(6)23-15(8-19(24)39)17(9-35-37-31(33)45)26(40)30(44)21(23)12(3)4/h7-12,35-36,39,42-44H,1-6H3,(H3,33,37,45)(H3,34,38,46)/b17-9-,18-10+.
What are the key properties of [[(Z)-[6-[(8E)-8-[(2-carbamothioylhydrazinyl)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,7-dihydroxy-5-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]thiourea?
[[(Z)-[6-[(8E)-8-[(2-carbamothioylhydrazinyl)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,7-dihydroxy-5-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]thiourea has a molecular weight of 664.81 g/mol, XLogP of 3.75, 7 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-[6-[(8E)-8-[(2-carbamothioylhydrazinyl)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,7-dihydroxy-5-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]thiourea is sourced from PubChem (CID 6412181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).