1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea

C21H28N4OS — CID 100749072

IUPAC1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea
SMILESCCOc1ccccc1NC(=S)NCc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H28N4OS/c1-3-26-20-7-5-4-6-19(20)23-21(27)22-16-17-8-10-18(11-9-17)25-14-12-24(2)13-15-25/h4-11H,3,12-16H2,1-2H3,(H2,22,23,27)
InChIKeySAPLTVHUIXWSMR-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.32
Rot. Bonds6

About 1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea

1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea (PubChem CID 100749072) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea
PubChem CID100749072
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea
SMILESCCOc1ccccc1NC(=S)NCc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H28N4OS/c1-3-26-20-7-5-4-6-19(20)23-21(27)22-16-17-8-10-18(11-9-17)25-14-12-24(2)13-15-25/h4-11H,3,12-16H2,1-2H3,(H2,22,23,27)
InChIKeySAPLTVHUIXWSMR-UHFFFAOYSA-N
XLogP3.32
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 3837590
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 3838049
methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate
CID 100749245
N-(2-ethoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 108989544
1-(2-ethoxyphenyl)-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571887
N-(2-ethoxyphenyl)morpholine-4-carbothioamide
CID 3863223
2,6-dimethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 94249254
1-(2-chlorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 94494667
1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea
CID 100749129
1-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
1-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
N-(2-ethoxyphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 45000656

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea (CID 100749072) is 1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea is CCOc1ccccc1NC(=S)NCc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea?
The InChIKey is SAPLTVHUIXWSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-3-26-20-7-5-4-6-19(20)23-21(27)22-16-17-8-10-18(11-9-17)25-14-12-24(2)13-15-25/h4-11H,3,12-16H2,1-2H3,(H2,22,23,27).
What are the key properties of 1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea?
1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea has a molecular weight of 384.55 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea is sourced from PubChem (CID 100749072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).