[[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]thiourea

C16H14N6O2S2 — CID 136911054

IUPAC[[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]thiourea
SMILESNC(=S)/N=N/c1c2ccccc2c(NNC(N)=S)c2c(O)ccc(O)c12
InChIInChI=1S/C16H14N6O2S2/c17-15(25)21-19-13-7-3-1-2-4-8(7)14(20-22-16(18)26)12-10(24)6-5-9(23)11(12)13/h1-6,19,23-24H,(H2,18,26)(H3,17,21,25)/b22-20+
InChIKeyPNFPMWHGBKVGMK-LSDHQDQOSA-N
MW386.46 g/mol
LogP2.89
Rot. Bonds3

About [[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]thiourea

[[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]thiourea (PubChem CID 136911054) has the molecular formula C16H14N6O2S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is [[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]thiourea.

Molecular Properties

Compound Name[[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]thiourea
PubChem CID136911054
Molecular FormulaC16H14N6O2S2
Molecular Weight386.46 g/mol
Exact Mass386.06
IUPAC Name[[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]thiourea
SMILESNC(=S)/N=N/c1c2ccccc2c(NNC(N)=S)c2c(O)ccc(O)c12
InChIInChI=1S/C16H14N6O2S2/c17-15(25)21-19-13-7-3-1-2-4-8(7)14(20-22-16(18)26)12-10(24)6-5-9(23)11(12)13/h1-6,19,23-24H,(H2,18,26)(H3,17,21,25)/b22-20+
InChIKeyPNFPMWHGBKVGMK-LSDHQDQOSA-N
XLogP2.89
TPSA141.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 52.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]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 [[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]thiourea?
The IUPAC name of [[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]thiourea (CID 136911054) is [[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]thiourea.
What is the SMILES notation for [[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]thiourea?
The canonical SMILES for [[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]thiourea is NC(=S)/N=N/c1c2ccccc2c(NNC(N)=S)c2c(O)ccc(O)c12.
What is the InChIKey of [[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]thiourea?
The InChIKey is PNFPMWHGBKVGMK-LSDHQDQOSA-N. The full InChI is InChI=1S/C16H14N6O2S2/c17-15(25)21-19-13-7-3-1-2-4-8(7)14(20-22-16(18)26)12-10(24)6-5-9(23)11(12)13/h1-6,19,23-24H,(H2,18,26)(H3,17,21,25)/b22-20+.
What are the key properties of [[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]thiourea?
[[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]thiourea has a molecular weight of 386.46 g/mol, XLogP of 2.89, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[10-(carbamothioyldiazenyl)-1,4-dihydroxyanthracen-9-yl]amino]thiourea is sourced from PubChem (CID 136911054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).