[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]thiourea

C14H21N5O2S — CID 135783345

IUPAC[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]thiourea
SMILESCN1CCN(Cc2c(O)ccc(/C=N/NC(N)=S)c2O)CC1
InChIInChI=1S/C14H21N5O2S/c1-18-4-6-19(7-5-18)9-11-12(20)3-2-10(13(11)21)8-16-17-14(15)22/h2-3,8,20-21H,4-7,9H2,1H3,(H3,15,17,22)/b16-8+
InChIKeyZYYXVNGVPBMIRA-LZYBPNLTSA-N
MW323.42 g/mol
LogP0.01
Rot. Bonds4

About [(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]thiourea

[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]thiourea (PubChem CID 135783345) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is [(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]thiourea
PubChem CID135783345
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]thiourea
SMILESCN1CCN(Cc2c(O)ccc(/C=N/NC(N)=S)c2O)CC1
InChIInChI=1S/C14H21N5O2S/c1-18-4-6-19(7-5-18)9-11-12(20)3-2-10(13(11)21)8-16-17-14(15)22/h2-3,8,20-21H,4-7,9H2,1H3,(H3,15,17,22)/b16-8+
InChIKeyZYYXVNGVPBMIRA-LZYBPNLTSA-N
XLogP0.01
TPSA97.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]thiourea (CID 135783345) is [(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]thiourea is CN1CCN(Cc2c(O)ccc(/C=N/NC(N)=S)c2O)CC1.
What is the InChIKey of [(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]thiourea?
The InChIKey is ZYYXVNGVPBMIRA-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-18-4-6-19(7-5-18)9-11-12(20)3-2-10(13(11)21)8-16-17-14(15)22/h2-3,8,20-21H,4-7,9H2,1H3,(H3,15,17,22)/b16-8+.
What are the key properties of [(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]thiourea?
[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]thiourea has a molecular weight of 323.42 g/mol, XLogP of 0.01, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 135783345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).