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

Pyrilamine
CID 4992
N-(4-Methoxyphenyl)-N'-(2-pyridinyl)thiourea
CID 686300
Pyrilamine hydrochloride
CID 80139
N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine
CID 3455584
Pyrazine-Pyridine Biheteroaryl 15
CID 5330360
N~3~-[3-(5-Methoxypyridin-3-YL)benzyl]pyridine-2,3-diamine
CID 11500493
N-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]pyridin-2-amine
CID 9880373
(E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
CID 920769
N-[3-(difluoromethoxy)phenyl]-4-(2-pyridinyl)-1-piperazinecarbothioamide
CID 1080923
2-[(2-Methylaminoethyl)(P-Methoxybenzyl)Amino]Pyridine
CID 153224
U 80493
CID 196883
N~2~-(4-Methoxyphenyl)pyridine-2,3-diamine
CID 11447232

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).