1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea

C22H30N4S — CID 3416080

IUPAC1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
SMILESCc1ccccc1NC(=S)NC(C)C(c1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C22H30N4S/c1-17-9-7-8-12-20(17)24-22(27)23-18(2)21(19-10-5-4-6-11-19)26-15-13-25(3)14-16-26/h4-12,18,21H,13-16H2,1-3H3,(H2,23,24,27)
InChIKeyUIIRGULKCJQLCM-UHFFFAOYSA-N
MW382.58 g/mol
LogP3.66
Rot. Bonds5

About 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea

1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea (PubChem CID 3416080) has the molecular formula C22H30N4S and a molecular weight of 382.58 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
PubChem CID3416080
Molecular FormulaC22H30N4S
Molecular Weight382.58 g/mol
Exact Mass382.22
IUPAC Name1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
SMILESCc1ccccc1NC(=S)NC(C)C(c1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C22H30N4S/c1-17-9-7-8-12-20(17)24-22(27)23-18(2)21(19-10-5-4-6-11-19)26-15-13-25(3)14-16-26/h4-12,18,21H,13-16H2,1-3H3,(H2,23,24,27)
InChIKeyUIIRGULKCJQLCM-UHFFFAOYSA-N
XLogP3.66
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.58
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea (CID 3416080) is 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea is Cc1ccccc1NC(=S)NC(C)C(c1ccccc1)N1CCN(C)CC1.
What is the InChIKey of 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea?
The InChIKey is UIIRGULKCJQLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4S/c1-17-9-7-8-12-20(17)24-22(27)23-18(2)21(19-10-5-4-6-11-19)26-15-13-25(3)14-16-26/h4-12,18,21H,13-16H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea?
1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea has a molecular weight of 382.58 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea is sourced from PubChem (CID 3416080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).