3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea

C23H32N4O3S — CID 139617812

IUPAC3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea
SMILESCOc1ccc(N2CCN(c3ccc(N(C)C(=S)NCC(OC)OC)cc3)CC2)cc1
InChIInChI=1S/C23H32N4O3S/c1-25(23(31)24-17-22(29-3)30-4)18-5-7-19(8-6-18)26-13-15-27(16-14-26)20-9-11-21(28-2)12-10-20/h5-12,22H,13-17H2,1-4H3,(H,24,31)
InChIKeyKACFXKFRQZZSOE-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.95
Rot. Bonds8

About 3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea

3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea (PubChem CID 139617812) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea
PubChem CID139617812
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea
SMILESCOc1ccc(N2CCN(c3ccc(N(C)C(=S)NCC(OC)OC)cc3)CC2)cc1
InChIInChI=1S/C23H32N4O3S/c1-25(23(31)24-17-22(29-3)30-4)18-5-7-19(8-6-18)26-13-15-27(16-14-26)20-9-11-21(28-2)12-10-20/h5-12,22H,13-17H2,1-4H3,(H,24,31)
InChIKeyKACFXKFRQZZSOE-UHFFFAOYSA-N
XLogP2.95
TPSA49.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea?
The IUPAC name of 3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea (CID 139617812) is 3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea.
What is the SMILES notation for 3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea?
The canonical SMILES for 3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea is COc1ccc(N2CCN(c3ccc(N(C)C(=S)NCC(OC)OC)cc3)CC2)cc1.
What is the InChIKey of 3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea?
The InChIKey is KACFXKFRQZZSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-25(23(31)24-17-22(29-3)30-4)18-5-7-19(8-6-18)26-13-15-27(16-14-26)20-9-11-21(28-2)12-10-20/h5-12,22H,13-17H2,1-4H3,(H,24,31).
What are the key properties of 3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea?
3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea has a molecular weight of 444.60 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea is sourced from PubChem (CID 139617812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).