1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea

C28H38N8S — CID 25115501

IUPAC1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea
SMILESCN(CCNc1cc(N2CCCC2)nc(N2CCCC2)n1)CCN(C(N)=S)c1cccc2ccccc12
InChIInChI=1S/C28H38N8S/c1-33(19-20-36(27(29)37)24-12-8-10-22-9-2-3-11-23(22)24)18-13-30-25-21-26(34-14-4-5-15-34)32-28(31-25)35-16-6-7-17-35/h2-3,8-12,21H,4-7,13-20H2,1H3,(H2,29,37)(H,30,31,32)
InChIKeyMXTYFWBMNBEMDR-UHFFFAOYSA-N
MW518.74 g/mol
LogP3.92
Rot. Bonds10

About 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea

1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea (PubChem CID 25115501) has the molecular formula C28H38N8S and a molecular weight of 518.74 g/mol. Its IUPAC name is 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea
PubChem CID25115501
Molecular FormulaC28H38N8S
Molecular Weight518.74 g/mol
Exact Mass518.29
IUPAC Name1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea
SMILESCN(CCNc1cc(N2CCCC2)nc(N2CCCC2)n1)CCN(C(N)=S)c1cccc2ccccc12
InChIInChI=1S/C28H38N8S/c1-33(19-20-36(27(29)37)24-12-8-10-22-9-2-3-11-23(22)24)18-13-30-25-21-26(34-14-4-5-15-34)32-28(31-25)35-16-6-7-17-35/h2-3,8-12,21H,4-7,13-20H2,1H3,(H2,29,37)(H,30,31,32)
InChIKeyMXTYFWBMNBEMDR-UHFFFAOYSA-N
XLogP3.92
TPSA76.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.74
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea?
The IUPAC name of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea (CID 25115501) is 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea is CN(CCNc1cc(N2CCCC2)nc(N2CCCC2)n1)CCN(C(N)=S)c1cccc2ccccc12.
What is the InChIKey of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea?
The InChIKey is MXTYFWBMNBEMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8S/c1-33(19-20-36(27(29)37)24-12-8-10-22-9-2-3-11-23(22)24)18-13-30-25-21-26(34-14-4-5-15-34)32-28(31-25)35-16-6-7-17-35/h2-3,8-12,21H,4-7,13-20H2,1H3,(H2,29,37)(H,30,31,32).
What are the key properties of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea?
1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea has a molecular weight of 518.74 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea is sourced from PubChem (CID 25115501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).