1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea

C19H25N5OS — CID 94591499

IUPAC1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(N3CCN(C)CC3)nc2)cc1
InChIInChI=1S/C19H25N5OS/c1-23-9-11-24(12-10-23)18-8-5-16(14-20-18)22-19(26)21-13-15-3-6-17(25-2)7-4-15/h3-8,14H,9-13H2,1-2H3,(H2,21,22,26)
InChIKeyHGAYNPLOOOESKL-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.33
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea

1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea (PubChem CID 94591499) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea
PubChem CID94591499
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(N3CCN(C)CC3)nc2)cc1
InChIInChI=1S/C19H25N5OS/c1-23-9-11-24(12-10-23)18-8-5-16(14-20-18)22-19(26)21-13-15-3-6-17(25-2)7-4-15/h3-8,14H,9-13H2,1-2H3,(H2,21,22,26)
InChIKeyHGAYNPLOOOESKL-UHFFFAOYSA-N
XLogP2.33
TPSA52.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea
CID 94591482
3,5-dimethoxy-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 17461264
4-[[[4-(5-methoxy-2-pyridinyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019942
N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methylbutanamide
CID 42850231
2-(4-chlorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetamide
CID 17444414
N-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903861
2-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850234
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781041
1-[4-(4-ethoxyphenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 18274591
4-tert-butyl-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850230
1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea
CID 42857732
1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781358

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea (CID 94591499) is 1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea is COc1ccc(CNC(=S)Nc2ccc(N3CCN(C)CC3)nc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea?
The InChIKey is HGAYNPLOOOESKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-23-9-11-24(12-10-23)18-8-5-16(14-20-18)22-19(26)21-13-15-3-6-17(25-2)7-4-15/h3-8,14H,9-13H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea has a molecular weight of 371.51 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea is sourced from PubChem (CID 94591499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).