1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea

C13H19N5OS — CID 170856482

IUPAC1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea
SMILESCN1CCN(NC(=S)N/N=C/c2ccc(O)cc2)CC1
InChIInChI=1S/C13H19N5OS/c1-17-6-8-18(9-7-17)16-13(20)15-14-10-11-2-4-12(19)5-3-11/h2-5,10,19H,6-9H2,1H3,(H2,15,16,20)/b14-10+
InChIKeyGLSSKSGWKGZZAM-GXDHUFHOSA-N
MW293.40 g/mol
LogP0.35
Rot. Bonds3

About 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea

1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea (PubChem CID 170856482) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea
PubChem CID170856482
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea
SMILESCN1CCN(NC(=S)N/N=C/c2ccc(O)cc2)CC1
InChIInChI=1S/C13H19N5OS/c1-17-6-8-18(9-7-17)16-13(20)15-14-10-11-2-4-12(19)5-3-11/h2-5,10,19H,6-9H2,1H3,(H2,15,16,20)/b14-10+
InChIKeyGLSSKSGWKGZZAM-GXDHUFHOSA-N
XLogP0.35
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[4-[[(Z)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]piperazin-1-yl]thiourea
CID 135527146
1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea
CID 2725308
1-[(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 916423
[(4-hydroxyphenyl)methylideneamino]carbamodithioic acid
CID 716613
N-[4-[(E)-[(4-hydroxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 143848723
1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-morpholin-4-ylthiourea
CID 3329372
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784660
1-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135408538
N-[(Z)-(4-methylphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
CID 5407042
1,3-bis[(E)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 6905503
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
CID 135933849
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea?
The IUPAC name of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea (CID 170856482) is 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea?
The canonical SMILES for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea is CN1CCN(NC(=S)N/N=C/c2ccc(O)cc2)CC1.
What is the InChIKey of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea?
The InChIKey is GLSSKSGWKGZZAM-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-17-6-8-18(9-7-17)16-13(20)15-14-10-11-2-4-12(19)5-3-11/h2-5,10,19H,6-9H2,1H3,(H2,15,16,20)/b14-10+.
What are the key properties of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea?
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea has a molecular weight of 293.40 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea is sourced from PubChem (CID 170856482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).